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

C19H25NO — CID 66708884

IUPAC(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1C=C[C@@H]2N
InChIInChI=1S/C19H25NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-7,9,13,15-17,21H,8,10-11,20H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
InChIKeyQVPWSJAIMBXGIU-QYXZOKGRSA-N
MW283.42 g/mol
LogP3.11
Rot. Bonds

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

(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 66708884) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID66708884
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1C=C[C@@H]2N
InChIInChI=1S/C19H25NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-7,9,13,15-17,21H,8,10-11,20H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
InChIKeyQVPWSJAIMBXGIU-QYXZOKGRSA-N
XLogP3.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 66708884) is (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1C=C[C@@H]2N.
What is the InChIKey of (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QVPWSJAIMBXGIU-QYXZOKGRSA-N. The full InChI is InChI=1S/C19H25NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-7,9,13,15-17,21H,8,10-11,20H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol?
(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 283.42 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66708884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).