(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

C20H28O3 — CID 66708816

IUPAC(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
SMILESCO[C@H]1C=C2C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(O)=CC[C@H]3[C@H]12
InChIInChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h5-6,8,11,13-16,18,21-22H,4,7,9-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyHFZXQYZRFIXSIB-YNZDMMAESA-N
MW316.44 g/mol
LogP3.76
Rot. Bonds1

About (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

(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 (PubChem CID 66708816) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66708816
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESCO[C@H]1C=C2C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(O)=CC[C@H]3[C@H]12
InChIInChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h5-6,8,11,13-16,18,21-22H,4,7,9-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyHFZXQYZRFIXSIB-YNZDMMAESA-N
XLogP3.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785
(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
(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,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708912
(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 67024835
(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708297
(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
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 173127734
(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 91367947
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C=C2C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(O)=CC[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is HFZXQYZRFIXSIB-YNZDMMAESA-N. The full InChI is InChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h5-6,8,11,13-16,18,21-22H,4,7,9-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66708816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).