[(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

C30H51NO5 — CID 145165154

IUPAC[(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
SMILESCC[C@H]1C(O)C2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CC(CO)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C30H51NO5/c1-5-21-25-14-20(33)8-11-30(25,4)24-9-12-29(3)22(6-7-23(29)26(24)27(21)34)18(2)10-13-36-28(35)31-15-19(16-31)17-32/h18-27,32-34H,5-17H2,1-4H3/t18-,20-,21-,22-,23+,24?,25+,26?,27?,29-,30-/m1/s1
InChIKeyOYPSZCHGBSQFIX-DHKXVZDFSA-N
MW505.74 g/mol
LogP4.70
Rot. Bonds6

About [(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

[(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 (PubChem CID 145165154) has the molecular formula C30H51NO5 and a molecular weight of 505.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145165154
Molecular FormulaC30H51NO5
Molecular Weight505.74 g/mol
Exact Mass505.38
IUPAC Name[(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
SMILESCC[C@H]1C(O)C2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CC(CO)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C30H51NO5/c1-5-21-25-14-20(33)8-11-30(25,4)24-9-12-29(3)22(6-7-23(29)26(24)27(21)34)18(2)10-13-36-28(35)31-15-19(16-31)17-32/h18-27,32-34H,5-17H2,1-4H3/t18-,20-,21-,22-,23+,24?,25+,26?,27?,29-,30-/m1/s1
InChIKeyOYPSZCHGBSQFIX-DHKXVZDFSA-N
XLogP4.70
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.74
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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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,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
[(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
[(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,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
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
[(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
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,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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1C(O)C2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CC(CO)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is OYPSZCHGBSQFIX-DHKXVZDFSA-N. The full InChI is InChI=1S/C30H51NO5/c1-5-21-25-14-20(33)8-11-30(25,4)24-9-12-29(3)22(6-7-23(29)26(24)27(21)34)18(2)10-13-36-28(35)31-15-19(16-31)17-32/h18-27,32-34H,5-17H2,1-4H3/t18-,20-,21-,22-,23+,24?,25+,26?,27?,29-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 505.74 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145165154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).