(8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

C19H29NO — CID 67055776

IUPAC(8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC=C3[C@@H](CCC4CCC=C[C@]34C)[C@@H]1CCC2(N)O
InChIInChI=1S/C19H29NO/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h4,8,10,13-14,16,21H,3,5-7,9,11-12,20H2,1-2H3/t13?,14-,16+,17+,18+,19?/m1/s1
InChIKeyUFFXTODQCOASRE-SNRGTSIXSA-N
MW287.45 g/mol
LogP3.76
Rot. Bonds

About (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

(8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 67055776) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID67055776
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC=C3[C@@H](CCC4CCC=C[C@]34C)[C@@H]1CCC2(N)O
InChIInChI=1S/C19H29NO/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h4,8,10,13-14,16,21H,3,5-7,9,11-12,20H2,1-2H3/t13?,14-,16+,17+,18+,19?/m1/s1
InChIKeyUFFXTODQCOASRE-SNRGTSIXSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69398380
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134990987
(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57083500
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397999
(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 173161783
(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69398835
(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 91587336
[(8S,10S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70503116
[(5S,8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70503112
(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
(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 118349718

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 67055776) is (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC=C3[C@@H](CCC4CCC=C[C@]34C)[C@@H]1CCC2(N)O.
What is the InChIKey of (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is UFFXTODQCOASRE-SNRGTSIXSA-N. The full InChI is InChI=1S/C19H29NO/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h4,8,10,13-14,16,21H,3,5-7,9,11-12,20H2,1-2H3/t13?,14-,16+,17+,18+,19?/m1/s1.
What are the key properties of (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
(8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 287.45 g/mol, XLogP of 3.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-17-amino-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).