(3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

C23H36O2 — CID 155129441

IUPAC(3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILESC/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@](O)(CC)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C23H36O2/c1-5-15-8-10-18-17-9-7-16-13-23(25,6-2)12-11-21(16,3)20(17)19(24)14-22(15,18)4/h5,7,17-20,24-25H,6,8-14H2,1-4H3/b15-5-/t17-,18-,19+,20+,21-,22+,23-/m0/s1
InChIKeyWBQSFVBFBSRCDO-GVFDVBLFSA-N
MW344.54 g/mol
LogP5.01
Rot. Bonds1

About (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

(3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 155129441) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
PubChem CID155129441
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILESC/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@](O)(CC)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C23H36O2/c1-5-15-8-10-18-17-9-7-16-13-23(25,6-2)12-11-21(16,3)20(17)19(24)14-22(15,18)4/h5,7,17-20,24-25H,6,8-14H2,1-4H3/b15-5-/t17-,18-,19+,20+,21-,22+,23-/m0/s1
InChIKeyWBQSFVBFBSRCDO-GVFDVBLFSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 155129441) is (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is C/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@](O)(CC)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is WBQSFVBFBSRCDO-GVFDVBLFSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-15-8-10-18-17-9-7-16-13-23(25,6-2)12-11-21(16,3)20(17)19(24)14-22(15,18)4/h5,7,17-20,24-25H,6,8-14H2,1-4H3/b15-5-/t17-,18-,19+,20+,21-,22+,23-/m0/s1.
What are the key properties of (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
(3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 344.54 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,11R,13S,14S,17Z)-3-ethyl-17-ethylidene-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 155129441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).