[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C31H53NO5 — CID 122596711

IUPAC[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)CCOC(=O)N4CC[C@@H](CO)C4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C31H53NO5/c1-5-22-26-16-21(34)8-12-31(26,4)25-9-13-30(3)23(6-7-24(30)27(25)28(22)35)19(2)11-15-37-29(36)32-14-10-20(17-32)18-33/h19-28,33-35H,5-18H2,1-4H3/t19-,20-,21-,22-,23-,24+,25+,26?,27?,28?,30?,31?/m1/s1
InChIKeyCRTQEWCQEJRQGC-DPTWFEDQSA-N
MW519.77 g/mol
LogP5.09
Rot. Bonds6

About [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 122596711) has the molecular formula C31H53NO5 and a molecular weight of 519.77 g/mol. Its IUPAC name is [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID122596711
Molecular FormulaC31H53NO5
Molecular Weight519.77 g/mol
Exact Mass519.39
IUPAC Name[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)CCOC(=O)N4CC[C@@H](CO)C4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C31H53NO5/c1-5-22-26-16-21(34)8-12-31(26,4)25-9-13-30(3)23(6-7-24(30)27(25)28(22)35)19(2)11-15-37-29(36)32-14-10-20(17-32)18-33/h19-28,33-35H,5-18H2,1-4H3/t19-,20-,21-,22-,23-,24+,25+,26?,27?,28?,30?,31?/m1/s1
InChIKeyCRTQEWCQEJRQGC-DPTWFEDQSA-N
XLogP5.09
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122593003
[(3R)-3-[(3R,5S,6R,7R,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 3-(hydroxymethyl)azetidine-1-carboxylate
CID 145165154
[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 122596521
[(3R)-3-[(3R,5S,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] azepane-1-carboxylate
CID 122596550
[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 145165088
4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate
CID 122596576
4-O-ethyl 1-O-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate
CID 122592969
[(3R)-3-[(3R,6R,7R,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 122596756
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122593001
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] carbamate
CID 122596527
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N,N-diethylcarbamate
CID 122592978
[(3R)-3-[(3R,6R,7R,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(2,4-dimethylpentan-3-yl)carbamate
CID 122596682

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 122596711) is [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is CC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)CCOC(=O)N4CC[C@@H](CO)C4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.
What is the InChIKey of [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CRTQEWCQEJRQGC-DPTWFEDQSA-N. The full InChI is InChI=1S/C31H53NO5/c1-5-22-26-16-21(34)8-12-31(26,4)25-9-13-30(3)23(6-7-24(30)27(25)28(22)35)19(2)11-15-37-29(36)32-14-10-20(17-32)18-33/h19-28,33-35H,5-18H2,1-4H3/t19-,20-,21-,22-,23-,24+,25+,26?,27?,28?,30?,31?/m1/s1.
What are the key properties of [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 519.77 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122596711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).