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

C25H38O3 — CID 67226213

IUPAC(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4CCCCO4)=C(O)C[C@H]3[C@H]12
InChIInChI=1S/C25H38O3/c1-15-12-16-13-17(26)7-9-24(16,2)18-8-10-25(3)19(22(15)18)14-20(27)23(25)21-6-4-5-11-28-21/h12,15,17-19,21-22,26-27H,4-11,13-14H2,1-3H3/t15?,17?,18-,19+,21?,22-,24+,25+/m1/s1
InChIKeyWKDJKLVMFSYDEQ-FQAMGDEOSA-N
MW386.58 g/mol
LogP5.55
Rot. Bonds1

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

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 67226213) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID67226213
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4CCCCO4)=C(O)C[C@H]3[C@H]12
InChIInChI=1S/C25H38O3/c1-15-12-16-13-17(26)7-9-24(16,2)18-8-10-25(3)19(22(15)18)14-20(27)23(25)21-6-4-5-11-28-21/h12,15,17-19,21-22,26-27H,4-11,13-14H2,1-3H3/t15?,17?,18-,19+,21?,22-,24+,25+/m1/s1
InChIKeyWKDJKLVMFSYDEQ-FQAMGDEOSA-N
XLogP5.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 67226213) is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is CC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4CCCCO4)=C(O)C[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is WKDJKLVMFSYDEQ-FQAMGDEOSA-N. The full InChI is InChI=1S/C25H38O3/c1-15-12-16-13-17(26)7-9-24(16,2)18-8-10-25(3)19(22(15)18)14-20(27)23(25)21-6-4-5-11-28-21/h12,15,17-19,21-22,26-27H,4-11,13-14H2,1-3H3/t15?,17?,18-,19+,21?,22-,24+,25+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 386.58 g/mol, XLogP of 5.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(oxan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 67226213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).