(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol

C19H29NO — CID 69398278

IUPAC(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC=C(O)[C@@]43C)[C@@H]1C=C[C@@H]2N
InChIInChI=1S/C19H29NO/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h5,8-9,12-16,21H,3-4,6-7,10-11,20H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeySSOJEJRSVVXCDQ-QRIARFFBSA-N
MW287.45 g/mol
LogP4.18
Rot. Bonds

About (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol

(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol (PubChem CID 69398278) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol
PubChem CID69398278
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC=C(O)[C@@]43C)[C@@H]1C=C[C@@H]2N
InChIInChI=1S/C19H29NO/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h5,8-9,12-16,21H,3-4,6-7,10-11,20H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeySSOJEJRSVVXCDQ-QRIARFFBSA-N
XLogP4.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol?
The IUPAC name of (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol (CID 69398278) is (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol.
What is the SMILES notation for (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol?
The canonical SMILES for (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol is C[C@]12CC[C@H]3[C@@H](CCC4CCC=C(O)[C@@]43C)[C@@H]1C=C[C@@H]2N.
What is the InChIKey of (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol?
The InChIKey is SSOJEJRSVVXCDQ-QRIARFFBSA-N. The full InChI is InChI=1S/C19H29NO/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h5,8-9,12-16,21H,3-4,6-7,10-11,20H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol?
(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol has a molecular weight of 287.45 g/mol, XLogP of 4.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 69398278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).