(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C51H84N2O2 — CID 67920257

IUPAC(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC[C@](C)(N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.C[C@H](CCCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO.C24H41NO/c1-18(9-8-14-25(2,3)28)20-11-12-21-24-22(13-16-27(20,21)5)26(4)15-7-6-10-19(26)17-23(24)29;1-5-12-24(4,25)21-9-8-19-18-7-6-16-15-17(26)10-13-22(16,2)20(18)11-14-23(19,21)3/h6,10,17-18,20-22,24H,7-9,11-16,28H2,1-5H3;6,17-21,26H,5,7-15,25H2,1-4H3/t18-,20-,21+,22+,24+,26+,27-;17-,18-,19-,20-,21-,22-,23-,24-/m10/s1
InChIKeyHKBWNCPEWFWUAM-PZQKWOEFSA-N
MW757.24 g/mol
LogP11.90
Rot. Bonds8

About (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67920257) has the molecular formula C51H84N2O2 and a molecular weight of 757.24 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67920257
Molecular FormulaC51H84N2O2
Molecular Weight757.24 g/mol
Exact Mass756.65
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC[C@](C)(N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.C[C@H](CCCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO.C24H41NO/c1-18(9-8-14-25(2,3)28)20-11-12-21-24-22(13-16-27(20,21)5)26(4)15-7-6-10-19(26)17-23(24)29;1-5-12-24(4,25)21-9-8-19-18-7-6-16-15-17(26)10-13-22(16,2)20(18)11-14-23(19,21)3/h6,10,17-18,20-22,24H,7-9,11-16,28H2,1-5H3;6,17-21,26H,5,7-15,25H2,1-4H3/t18-,20-,21+,22+,24+,26+,27-;17-,18-,19-,20-,21-,22-,23-,24-/m10/s1
InChIKeyHKBWNCPEWFWUAM-PZQKWOEFSA-N
XLogP11.90
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54169337
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 54433153
(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 163080418
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one;(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 160693183
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(3S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142983773
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019
(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11869366
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11025495

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67920257) is (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC[C@](C)(N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.C[C@H](CCCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HKBWNCPEWFWUAM-PZQKWOEFSA-N. The full InChI is InChI=1S/C27H43NO.C24H41NO/c1-18(9-8-14-25(2,3)28)20-11-12-21-24-22(13-16-27(20,21)5)26(4)15-7-6-10-19(26)17-23(24)29;1-5-12-24(4,25)21-9-8-19-18-7-6-16-15-17(26)10-13-22(16,2)20(18)11-14-23(19,21)3/h6,10,17-18,20-22,24H,7-9,11-16,28H2,1-5H3;6,17-21,26H,5,7-15,25H2,1-4H3/t18-,20-,21+,22+,24+,26+,27-;17-,18-,19-,20-,21-,22-,23-,24-/m10/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 757.24 g/mol, XLogP of 11.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-aminopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67920257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).