(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol

C20H30O2 — CID 57183959

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
SMILESC=C1C=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C20H30O2/c1-12-10-13-4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20(13,3)11-17(12)21/h10,14-18,21-22H,1,4-9,11H2,2-3H3/t14-,15-,16+,17?,18?,19-,20-/m0/s1
InChIKeyXQIKMPCNGNPZPK-VZILJLPXSA-N
MW302.46 g/mol
LogP3.84
Rot. Bonds

About (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol

(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol (PubChem CID 57183959) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
PubChem CID57183959
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
SMILESC=C1C=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C20H30O2/c1-12-10-13-4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20(13,3)11-17(12)21/h10,14-18,21-22H,1,4-9,11H2,2-3H3/t14-,15-,16+,17?,18?,19-,20-/m0/s1
InChIKeyXQIKMPCNGNPZPK-VZILJLPXSA-N
XLogP3.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
(3Z,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 20845801

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol (CID 57183959) is (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol is C=C1C=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol?
The InChIKey is XQIKMPCNGNPZPK-VZILJLPXSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-10-13-4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20(13,3)11-17(12)21/h10,14-18,21-22H,1,4-9,11H2,2-3H3/t14-,15-,16+,17?,18?,19-,20-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol has a molecular weight of 302.46 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol is sourced from PubChem (CID 57183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).