(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol

C19H26O3 — CID 66708951

IUPAC(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12C=CC(O)CC1=CC(O)=C1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,10,12-14,16,20-22H,3-4,6,8-9H2,1-2H3/t12?,13-,14+,16?,18-,19-/m0/s1
InChIKeyRBVRSFZBTLGDOC-FEXKMXLESA-N
MW302.41 g/mol
LogP3.25
Rot. Bonds

About (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol

(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 66708951) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID66708951
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12C=CC(O)CC1=CC(O)=C1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,10,12-14,16,20-22H,3-4,6,8-9H2,1-2H3/t12?,13-,14+,16?,18-,19-/m0/s1
InChIKeyRBVRSFZBTLGDOC-FEXKMXLESA-N
XLogP3.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Related Compounds

(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708837
(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708474
(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708884
(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
(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708611
[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate
CID 66707999
(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol
CID 66708650
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708302
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 67055687
(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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol (CID 66708951) is (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol is C[C@]12C=CC(O)CC1=CC(O)=C1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is RBVRSFZBTLGDOC-FEXKMXLESA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,10,12-14,16,20-22H,3-4,6,8-9H2,1-2H3/t12?,13-,14+,16?,18-,19-/m0/s1.
What are the key properties of (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 302.41 g/mol, XLogP of 3.25, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 66708951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).