[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone

C33H45NO3 — CID 146408426

IUPAC[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOC[C@]12CC[C@H](C)CC1CC[C@]1(N)C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C33H45NO3/c1-21-11-15-32(20-36-3)25(17-21)12-16-33(34)28-10-9-27(31(28,2)14-13-29(32)33)30(35)24-6-5-23-19-26(37-4)8-7-22(23)18-24/h5-8,18-19,21,25,27-29H,9-17,20,34H2,1-4H3/t21-,25?,27+,28?,29?,31+,32+,33+/m0/s1
InChIKeyWMRQLQSSHGFAQY-HZYSWAQNSA-N
MW503.73 g/mol
LogP7.03
Rot. Bonds5

About [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone

[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone (PubChem CID 146408426) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
PubChem CID146408426
Molecular FormulaC33H45NO3
Molecular Weight503.73 g/mol
Exact Mass503.34
IUPAC Name[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOC[C@]12CC[C@H](C)CC1CC[C@]1(N)C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C33H45NO3/c1-21-11-15-32(20-36-3)25(17-21)12-16-33(34)28-10-9-27(31(28,2)14-13-29(32)33)30(35)24-6-5-23-19-26(37-4)8-7-22(23)18-24/h5-8,18-19,21,25,27-29H,9-17,20,34H2,1-4H3/t21-,25?,27+,28?,29?,31+,32+,33+/m0/s1
InChIKeyWMRQLQSSHGFAQY-HZYSWAQNSA-N
XLogP7.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The IUPAC name of [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone (CID 146408426) is [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The canonical SMILES for [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone is COC[C@]12CC[C@H](C)CC1CC[C@]1(N)C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The InChIKey is WMRQLQSSHGFAQY-HZYSWAQNSA-N. The full InChI is InChI=1S/C33H45NO3/c1-21-11-15-32(20-36-3)25(17-21)12-16-33(34)28-10-9-27(31(28,2)14-13-29(32)33)30(35)24-6-5-23-19-26(37-4)8-7-22(23)18-24/h5-8,18-19,21,25,27-29H,9-17,20,34H2,1-4H3/t21-,25?,27+,28?,29?,31+,32+,33+/m0/s1.
What are the key properties of [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone has a molecular weight of 503.73 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 146408426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).