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

C19H27NO — CID 69398822

IUPAC[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol
SMILESC[C@]12C=CCCC1=CC[C@H]1[C@@H]3CC=C(N)[C@@]3(CO)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-10-3-2-4-13(18)5-6-14-15(18)9-11-19(12-21)16(14)7-8-17(19)20/h3,5,8,10,14-16,21H,2,4,6-7,9,11-12,20H2,1H3/t14-,15+,16+,18+,19-/m1/s1
InChIKeyHIYHXVGEQJFNQN-NLPXPOPTSA-N
MW285.43 g/mol
LogP3.54
Rot. Bonds1

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

[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol (PubChem CID 69398822) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol
PubChem CID69398822
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol
SMILESC[C@]12C=CCCC1=CC[C@H]1[C@@H]3CC=C(N)[C@@]3(CO)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-10-3-2-4-13(18)5-6-14-15(18)9-11-19(12-21)16(14)7-8-17(19)20/h3,5,8,10,14-16,21H,2,4,6-7,9,11-12,20H2,1H3/t14-,15+,16+,18+,19-/m1/s1
InChIKeyHIYHXVGEQJFNQN-NLPXPOPTSA-N
XLogP3.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032
[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol
CID 69398815
(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57143334
(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 173127734
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
(8R,9R,10R,13S,14S)-7-amino-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397744
CID 13370497
CID 13370497
(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 54243267
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54011091
15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene
CID 165145112

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol?
The IUPAC name of [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol (CID 69398822) is [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol.
What is the SMILES notation for [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol?
The canonical SMILES for [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol is C[C@]12C=CCCC1=CC[C@H]1[C@@H]3CC=C(N)[C@@]3(CO)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol?
The InChIKey is HIYHXVGEQJFNQN-NLPXPOPTSA-N. The full InChI is InChI=1S/C19H27NO/c1-18-10-3-2-4-13(18)5-6-14-15(18)9-11-19(12-21)16(14)7-8-17(19)20/h3,5,8,10,14-16,21H,2,4,6-7,9,11-12,20H2,1H3/t14-,15+,16+,18+,19-/m1/s1.
What are the key properties of [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol?
[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol has a molecular weight of 285.43 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol is sourced from PubChem (CID 69398822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).