(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C18H26O2 — CID 11659115

IUPAC(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C4C=C[C@H](O)CC4=CCC3C1CC[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/h2-3,5,12-17,19-20H,4,6-10H2,1H3/t12-,13?,14?,15?,16?,17+,18-/m0/s1
InChIKeyVIUNQYXNHDGTPK-DUAORYHHSA-N
MW274.40 g/mol
LogP3.06
Rot. Bonds

About (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11659115) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID11659115
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C4C=C[C@H](O)CC4=CCC3C1CC[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/h2-3,5,12-17,19-20H,4,6-10H2,1H3/t12-,13?,14?,15?,16?,17+,18-/m0/s1
InChIKeyVIUNQYXNHDGTPK-DUAORYHHSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22600836
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 21323187
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbaldehyde
CID 57180454
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691
(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 57018392
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
(8R,9S,13S,14S,17S)-13-methyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 130324584

Frequently Asked Questions

What is the IUPAC name of (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 11659115) is (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3C4C=C[C@H](O)CC4=CCC3C1CC[C@H]2O.
What is the InChIKey of (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VIUNQYXNHDGTPK-DUAORYHHSA-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/h2-3,5,12-17,19-20H,4,6-10H2,1H3/t12-,13?,14?,15?,16?,17+,18-/m0/s1.
What are the key properties of (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 274.40 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11659115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).