(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol

C18H28O — CID 70544004

IUPAC(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=C(O)CCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O/c1-18-10-3-5-16(18)14-7-8-15-12(13(14)9-11-18)4-2-6-17(15)19/h12-14,16,19H,2-11H2,1H3/t12-,13-,14-,16+,18+/m1/s1
InChIKeyFXKHHGUCFSEUNA-YZSKELPQSA-N
MW260.42 g/mol
LogP5.22
Rot. Bonds

About (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol

(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol (PubChem CID 70544004) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
PubChem CID70544004
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=C(O)CCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O/c1-18-10-3-5-16(18)14-7-8-15-12(13(14)9-11-18)4-2-6-17(15)19/h12-14,16,19H,2-11H2,1H3/t12-,13-,14-,16+,18+/m1/s1
InChIKeyFXKHHGUCFSEUNA-YZSKELPQSA-N
XLogP5.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol (CID 70544004) is (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol is C[C@@]12CCC[C@H]1[C@@H]1CCC3=C(O)CCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol?
The InChIKey is FXKHHGUCFSEUNA-YZSKELPQSA-N. The full InChI is InChI=1S/C18H28O/c1-18-10-3-5-16(18)14-7-8-15-12(13(14)9-11-18)4-2-6-17(15)19/h12-14,16,19H,2-11H2,1H3/t12-,13-,14-,16+,18+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol?
(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol has a molecular weight of 260.42 g/mol, XLogP of 5.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol is sourced from PubChem (CID 70544004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).