(3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol

C19H29NO — CID 66708878

IUPAC(3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=C[C@H](N)C[C@H]1CCC1=C3CC[C@H](O)[C@@]3(C)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/h7,9,12-13,16-17,21H,3-6,8,10-11,20H2,1-2H3/t12-,13+,16+,17+,18+,19+/m1/s1
InChIKeyVBYHRVYVRCRAEF-MWLFIZHBSA-N
MW287.45 g/mol
LogP3.56
Rot. Bonds

About (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol

(3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol (PubChem CID 66708878) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
PubChem CID66708878
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=C[C@H](N)C[C@H]1CCC1=C3CC[C@H](O)[C@@]3(C)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/h7,9,12-13,16-17,21H,3-6,8,10-11,20H2,1-2H3/t12-,13+,16+,17+,18+,19+/m1/s1
InChIKeyVBYHRVYVRCRAEF-MWLFIZHBSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol (CID 66708878) is (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol is C[C@]12C=C[C@H](N)C[C@H]1CCC1=C3CC[C@H](O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is VBYHRVYVRCRAEF-MWLFIZHBSA-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/h7,9,12-13,16-17,21H,3-6,8,10-11,20H2,1-2H3/t12-,13+,16+,17+,18+,19+/m1/s1.
What are the key properties of (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
(3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 287.45 g/mol, XLogP of 3.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,9R,10R,13S,17S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).