(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide

C54H91N3O5 — CID 160651180

IUPAC(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide
SMILESCC[C@@H]1C2C[C@H](C)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCC(=O)N=[N+]=[N-])CC[C@H]3[C@@H]2[C@@H]1O.CC[C@@H]1C2C[C@H](C)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C27H45N3O2.C27H46O3/c1-6-18-22-15-16(2)11-13-27(22,5)21-12-14-26(4)19(8-9-20(26)24(21)25(18)32)17(3)7-10-23(31)29-30-28;1-6-18-22-15-16(2)11-13-27(22,5)21-12-14-26(4)19(17(3)7-10-23(28)29)8-9-20(26)24(21)25(18)30/h16-22,24-25,32H,6-15H2,1-5H3;16-22,24-25,30H,6-15H2,1-5H3,(H,28,29)/t2*16-,17-,18-,19?,20+,21+,22?,24+,25-,26?,27?/m11/s1
InChIKeyRKLAUIQSDGTAKM-WFOKQPAMSA-N
MW862.34 g/mol
LogP13.53
Rot. Bonds10

About (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide

(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide (PubChem CID 160651180) has the molecular formula C54H91N3O5 and a molecular weight of 862.34 g/mol. Its IUPAC name is (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide.

Molecular Properties

Compound Name(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide
PubChem CID160651180
Molecular FormulaC54H91N3O5
Molecular Weight862.34 g/mol
Exact Mass861.70
IUPAC Name(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide
SMILESCC[C@@H]1C2C[C@H](C)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCC(=O)N=[N+]=[N-])CC[C@H]3[C@@H]2[C@@H]1O.CC[C@@H]1C2C[C@H](C)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C27H45N3O2.C27H46O3/c1-6-18-22-15-16(2)11-13-27(22,5)21-12-14-26(4)19(8-9-20(26)24(21)25(18)32)17(3)7-10-23(31)29-30-28;1-6-18-22-15-16(2)11-13-27(22,5)21-12-14-26(4)19(17(3)7-10-23(28)29)8-9-20(26)24(21)25(18)30/h16-22,24-25,32H,6-15H2,1-5H3;16-22,24-25,30H,6-15H2,1-5H3,(H,28,29)/t2*16-,17-,18-,19?,20+,21+,22?,24+,25-,26?,27?/m11/s1
InChIKeyRKLAUIQSDGTAKM-WFOKQPAMSA-N
XLogP13.53
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.34
LogP ≤ 513.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide 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

(4R)-4-[(3R,5S,6S,7S,10S,13R)-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]pentanoic acid
CID 164776649
(4R)-4-[(3R,6R,7R,8S,9S,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]pentanoic acid
CID 121428866
(4R)-4-[(3R,6R,7R,9S,10S,13R,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]pentanoic acid
CID 129126625
(4R)-4-[(6R,7R,10S,13R)-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]pentanoic acid
CID 25217836
(4R)-4-[(3R,5S,6R,7R,9S,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]pentanoic acid
CID 155982224
(4R)-4-[(3R,6R,10S,13R)-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]pentanoic acid
CID 130449914
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 121356094
(6R)-6-[(3R,5S,6R,7R,10S,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]heptanoic acid
CID 118549200
(4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]-17-yl]pentanoic acid
CID 145177998
CID 160914626
CID 160914626
(5R)-5-[(3R,5S,6R,7S,10S,13R)-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]hexan-2-one
CID 160977220
(5R)-5-[(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]hexan-2-one
CID 134214576

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide?
The IUPAC name of (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide (CID 160651180) is (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide.
What is the SMILES notation for (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide?
The canonical SMILES for (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide is CC[C@@H]1C2C[C@H](C)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCC(=O)N=[N+]=[N-])CC[C@H]3[C@@H]2[C@@H]1O.CC[C@@H]1C2C[C@H](C)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O.
What is the InChIKey of (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide?
The InChIKey is RKLAUIQSDGTAKM-WFOKQPAMSA-N. The full InChI is InChI=1S/C27H45N3O2.C27H46O3/c1-6-18-22-15-16(2)11-13-27(22,5)21-12-14-26(4)19(8-9-20(26)24(21)25(18)32)17(3)7-10-23(31)29-30-28;1-6-18-22-15-16(2)11-13-27(22,5)21-12-14-26(4)19(17(3)7-10-23(28)29)8-9-20(26)24(21)25(18)30/h16-22,24-25,32H,6-15H2,1-5H3;16-22,24-25,30H,6-15H2,1-5H3,(H,28,29)/t2*16-,17-,18-,19?,20+,21+,22?,24+,25-,26?,27?/m11/s1.
What are the key properties of (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide?
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide has a molecular weight of 862.34 g/mol, XLogP of 13.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl azide is sourced from PubChem (CID 160651180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).