(3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C27H45N3 — CID 140552838

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45N3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29-30-28)13-15-26(20,4)25(22)14-16-27(23,24)5/h19-25H,1,6-17H2,2-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyKZANNUMTWKMEQY-QCYZZNICSA-N
MW411.68 g/mol
LogP8.71
Rot. Bonds6

About (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 140552838) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID140552838
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45N3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29-30-28)13-15-26(20,4)25(22)14-16-27(23,24)5/h19-25H,1,6-17H2,2-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyKZANNUMTWKMEQY-QCYZZNICSA-N
XLogP8.71
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene 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

(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54545367
(3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11871994
(3R,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 54358142
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118201092
2-[(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]guanidine
CID 10001192
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4530977
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 140552838) is (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is KZANNUMTWKMEQY-QCYZZNICSA-N. The full InChI is InChI=1S/C27H45N3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29-30-28)13-15-26(20,4)25(22)14-16-27(23,24)5/h19-25H,1,6-17H2,2-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 411.68 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 140552838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).