(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C19H30O — CID 125471566

IUPAC(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C19H30O/c1-18-11-9-15-14-6-4-3-5-13(14)7-8-16(15)17(18)10-12-19(18,2)20/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,15-,16-,17+,18+,19+/m1/s1
InChIKeyNGJDTAPMVPZNDY-KNEKCZJMSA-N
MW274.45 g/mol
LogP4.56
Rot. Bonds

About (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 125471566) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID125471566
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C19H30O/c1-18-11-9-15-14-6-4-3-5-13(14)7-8-16(15)17(18)10-12-19(18,2)20/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,15-,16-,17+,18+,19+/m1/s1
InChIKeyNGJDTAPMVPZNDY-KNEKCZJMSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 125471566) is (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is NGJDTAPMVPZNDY-KNEKCZJMSA-N. The full InChI is InChI=1S/C19H30O/c1-18-11-9-15-14-6-4-3-5-13(14)7-8-16(15)17(18)10-12-19(18,2)20/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 274.45 g/mol, XLogP of 4.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 125471566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).