(8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol

C19H28O3 — CID 66708183

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12CCC(O)=CC1CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H28O3/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/h4,9,11,13-15,17,20-22H,3,5-8,10H2,1-2H3/t11?,13-,14+,15?,17-,18-,19-/m0/s1
InChIKeyIQSYWFJBOBMTGI-WGDAFDNRSA-N
MW304.43 g/mol
LogP4.10
Rot. Bonds

About (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol

(8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 66708183) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID66708183
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12CCC(O)=CC1CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H28O3/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/h4,9,11,13-15,17,20-22H,3,5-8,10H2,1-2H3/t11?,13-,14+,15?,17-,18-,19-/m0/s1
InChIKeyIQSYWFJBOBMTGI-WGDAFDNRSA-N
XLogP4.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Related Compounds

(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708019
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707923
(7S,8R,9S,10R,13S,14S,17S)-7-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708372
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69000049
(3R,5S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708901
(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
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708143
(8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-ol
CID 66708501
(3R,7R,8R,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708816
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 57419017
(8R,9R,10S,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708355
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708542

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol (CID 66708183) is (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol is C[C@]12CCC(O)=CC1CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(O)=CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is IQSYWFJBOBMTGI-WGDAFDNRSA-N. The full InChI is InChI=1S/C19H28O3/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/h4,9,11,13-15,17,20-22H,3,5-8,10H2,1-2H3/t11?,13-,14+,15?,17-,18-,19-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 304.43 g/mol, XLogP of 4.10, 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)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 66708183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).