(13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

C18H20O2 — CID 3032407

IUPAC(13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1
InChIKeyRYWZPRVUQHMJFF-BZSNNMDCSA-N
MW268.36 g/mol
LogP3.74
Rot. Bonds

About (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

(13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 3032407) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID3032407
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1
InChIKeyRYWZPRVUQHMJFF-BZSNNMDCSA-N
XLogP3.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol (CID 3032407) is (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RYWZPRVUQHMJFF-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol?
(13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 268.36 g/mol, XLogP of 3.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 3032407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).