(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol

C21H32N2O — CID 66708948

IUPAC(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1=CC2=C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](NC)CC[C@H]3[C@H]12
InChIInChI=1S/C21H32N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,11-12,14-16,18-19,22-24H,5-6,8,10H2,1-4H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKeyRGGWBZIUXZRHPV-BULBTXNYSA-N
MW328.50 g/mol
LogP3.00
Rot. Bonds2

About (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 66708948) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID66708948
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1=CC2=C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](NC)CC[C@H]3[C@H]12
InChIInChI=1S/C21H32N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,11-12,14-16,18-19,22-24H,5-6,8,10H2,1-4H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKeyRGGWBZIUXZRHPV-BULBTXNYSA-N
XLogP3.00
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708514
(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708059
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708297
(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 91024002
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 90954980
(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11551008
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 68997048
(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91300896
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69000812
(3R,5S,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875208
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055849

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 66708948) is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol is CNC1=CC2=C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](NC)CC[C@H]3[C@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is RGGWBZIUXZRHPV-BULBTXNYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,11-12,14-16,18-19,22-24H,5-6,8,10H2,1-4H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 328.50 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66708948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).