(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate

C27H42O3 — CID 18186230

IUPAC(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate
SMILESCC12CCC(=O)CC1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12
InChIInChI=1S/C27H42O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h18-19,21-24H,3-17H2,1-2H3
InChIKeyWNURNPRHPSROBT-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.48
Rot. Bonds4

About (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate

(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate (PubChem CID 18186230) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate.

Molecular Properties

Compound Name(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate
PubChem CID18186230
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate
SMILESCC12CCC(=O)CC1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12
InChIInChI=1S/C27H42O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h18-19,21-24H,3-17H2,1-2H3
InChIKeyWNURNPRHPSROBT-UHFFFAOYSA-N
XLogP6.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate?
The IUPAC name of (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate (CID 18186230) is (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate.
What is the SMILES notation for (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate?
The canonical SMILES for (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate is CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12.
What is the InChIKey of (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate?
The InChIKey is WNURNPRHPSROBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h18-19,21-24H,3-17H2,1-2H3.
What are the key properties of (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate?
(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate has a molecular weight of 414.63 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 3-cyclopentylpropanoate is sourced from PubChem (CID 18186230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).