(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

C19H29NO2 — CID 69397744

IUPAC(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
SMILESC[C@]12C=CCCC1=CC(N)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)O
InChIInChI=1S/C19H29NO2/c1-17-8-4-3-5-12(17)11-15(20)16-13(17)6-9-18(2)14(16)7-10-19(18,21)22/h4,8,11,13-16,21-22H,3,5-7,9-10,20H2,1-2H3/t13-,14+,15?,16-,17+,18+/m1/s1
InChIKeyUBNAUKHWTXTXNO-GLHLROKDSA-N
MW303.45 g/mol
LogP2.73
Rot. Bonds

About (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

(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 (PubChem CID 69397744) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69397744
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(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
SMILESC[C@]12C=CCCC1=CC(N)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)O
InChIInChI=1S/C19H29NO2/c1-17-8-4-3-5-12(17)11-15(20)16-13(17)6-9-18(2)14(16)7-10-19(18,21)22/h4,8,11,13-16,21-22H,3,5-7,9-10,20H2,1-2H3/t13-,14+,15?,16-,17+,18+/m1/s1
InChIKeyUBNAUKHWTXTXNO-GLHLROKDSA-N
XLogP2.73
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(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,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69398835
[(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
(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
[(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
(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
(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69493041
(8S,9S,10R,11S,13S,14S,17R)-17-ethyl-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 54045282
(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
(6S,8R,9S,10R,13S,14S)-6-(methoxymethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17,17-triol
CID 69254540
(3S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999156
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CCCC1=CC(N)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)O.
What is the InChIKey of (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?
The InChIKey is UBNAUKHWTXTXNO-GLHLROKDSA-N. The full InChI is InChI=1S/C19H29NO2/c1-17-8-4-3-5-12(17)11-15(20)16-13(17)6-9-18(2)14(16)7-10-19(18,21)22/h4,8,11,13-16,21-22H,3,5-7,9-10,20H2,1-2H3/t13-,14+,15?,16-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 303.45 g/mol, XLogP of 2.73, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69397744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).