(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C19H29NO2 — CID 66708366

IUPAC(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3C(=C1CCC2O)C(N)CC1=CC(O)CC[C@@]13C
InChIInChI=1S/C19H29NO2/c1-18-7-5-12(21)9-11(18)10-15(20)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,12,14-16,21-22H,3-8,10,20H2,1-2H3/t12?,14-,15?,16?,18+,19+/m1/s1
InChIKeyPSAUPNFQQNCUJJ-MWYVCIOJSA-N
MW303.45 g/mol
LogP2.67
Rot. Bonds

About (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 66708366) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID66708366
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3C(=C1CCC2O)C(N)CC1=CC(O)CC[C@@]13C
InChIInChI=1S/C19H29NO2/c1-18-7-5-12(21)9-11(18)10-15(20)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,12,14-16,21-22H,3-8,10,20H2,1-2H3/t12?,14-,15?,16?,18+,19+/m1/s1
InChIKeyPSAUPNFQQNCUJJ-MWYVCIOJSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,7S,10S,13S,14S,17S)-7-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708374
(3R,5R,7S,9R,10R,13S,17S)-7-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708863
(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708304
(3R,5S,7S,9R,10R,13S,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708249
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67830284
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926890
(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol
CID 56836678
(3R,5S,7S,9R,10R,13S,17S)-17-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708046
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 90733838
(10R,13S,14S)-7-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66707778

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 66708366) is (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3C(=C1CCC2O)C(N)CC1=CC(O)CC[C@@]13C.
What is the InChIKey of (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PSAUPNFQQNCUJJ-MWYVCIOJSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18-7-5-12(21)9-11(18)10-15(20)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,12,14-16,21-22H,3-8,10,20H2,1-2H3/t12?,14-,15?,16?,18+,19+/m1/s1.
What are the key properties of (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 303.45 g/mol, XLogP of 2.67, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 66708366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).