(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C19H29NO — CID 69005793

IUPAC(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H](N)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H29NO/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/h3,6,13-16,21H,4-5,7-11,20H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyYFYRKZKEGQQLND-USOAJAOKSA-N
MW287.45 g/mol
LogP4.33
Rot. Bonds

About (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 69005793) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID69005793
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H](N)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H29NO/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/h3,6,13-16,21H,4-5,7-11,20H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyYFYRKZKEGQQLND-USOAJAOKSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 69005793) is (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[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 (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is YFYRKZKEGQQLND-USOAJAOKSA-N. The full InChI is InChI=1S/C19H29NO/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/h3,6,13-16,21H,4-5,7-11,20H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 287.45 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 69005793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).