NCI60_004448
TL;DR: NCI60_004448 (CAS 98129-27-2) is a chemical compound with molecular formula C30H45NO3 and molecular weight 467.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Also Known As: NCI60_004448, J3.307.811K, (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, (20S)-20-[6-Methoxy-2H-1,3-benzooxazine-3(4H)-yl]-5alpha-pregnane-3beta-ol, (1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-[(1S)-1-(6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-yl)ethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
| Molecular Formula | C30H45NO3 |
|---|---|
| Molecular Weight | 467.34 g/mol |
| LogP | 7.2 |
| Topological Polar Surface Area | 41.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 467.33994 |
| Heavy Atoms | 34 |
| Complexity | 745.0 |
Chemical Identifiers
| CAS Number | 98129-27-2 |
|---|---|
| SMILES | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)N5CC6=C(C=CC(=C6)OC)OC5 |
| InChIKey | JVEDHWWWBFCUKI-SPEGKSIMSA-N |
Product Overview
NCI60_004448 (CAS 98129-27-2), with molecular formula C30H45NO3 and molecular weight 467.34 g/mol. IUPAC: (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
Chemical Property Profile of NCI60_004448
Property Insights of NCI60_004448
The XLogP value of 7.2 indicates that NCI60_004448 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.9 Ų, NCI60_004448 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, NCI60_004448 has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCI60_004448?
The CAS number of NCI60_004448 is 98129-27-2.
What is the molecular formula of NCI60_004448?
The molecular formula of NCI60_004448 is C30H45NO3.
What is the molecular weight of NCI60_004448?
The molecular weight of NCI60_004448 is 467.34 g/mol.
Where can I buy NCI60_004448?
You can request a quote for NCI60_004448 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_004448?
Yes, KEHONG BIO provides custom synthesis services for NCI60_004448 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.