(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol

C19H27NO — CID 66708636

IUPAC(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=C[C@H](N)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,6-7,9,13-16,21H,4-5,8,10-11,20H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyZBXQCNSPMZMBFQ-USOAJAOKSA-N
MW285.43 g/mol
LogP4.10
Rot. Bonds

About (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol

(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol (PubChem CID 66708636) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol
PubChem CID66708636
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=C[C@H](N)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,6-7,9,13-16,21H,4-5,8,10-11,20H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyZBXQCNSPMZMBFQ-USOAJAOKSA-N
XLogP4.10
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol (CID 66708636) is (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol is C[C@]12C=C[C@H](N)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12.
What is the InChIKey of (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is ZBXQCNSPMZMBFQ-USOAJAOKSA-N. The full InChI is InChI=1S/C19H27NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,6-7,9,13-16,21H,4-5,8,10-11,20H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 285.43 g/mol, XLogP of 4.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66708636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).