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

C18H26O2 — CID 70602595

IUPAC(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,10,13-17,19-20H,3-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
InChIKeyAYVMJWPNXCLUBO-IZPLOLCNSA-N
MW274.40 g/mol
LogP3.97
Rot. Bonds

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

(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70602595) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70602595
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,10,13-17,19-20H,3-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
InChIKeyAYVMJWPNXCLUBO-IZPLOLCNSA-N
XLogP3.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70602595) is (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)CC[C@@H]43)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is AYVMJWPNXCLUBO-IZPLOLCNSA-N. The full InChI is InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,10,13-17,19-20H,3-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 274.40 g/mol, XLogP of 3.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70602595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).