(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate

C28H38O2 — CID 73384877

IUPAC(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
SMILESCC12CCCCC1CCC1C2CCC2(C)C(OC(=O)C=Cc3ccccc3)CCC12
InChIInChI=1S/C28H38O2/c1-27-18-7-6-10-21(27)12-13-22-23-14-15-25(28(23,2)19-17-24(22)27)30-26(29)16-11-20-8-4-3-5-9-20/h3-5,8-9,11,16,21-25H,6-7,10,12-15,17-19H2,1-2H3
InChIKeyYDLGPSRBKLWFAV-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.04
Rot. Bonds3

About (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate

(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate (PubChem CID 73384877) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
PubChem CID73384877
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
SMILESCC12CCCCC1CCC1C2CCC2(C)C(OC(=O)C=Cc3ccccc3)CCC12
InChIInChI=1S/C28H38O2/c1-27-18-7-6-10-21(27)12-13-22-23-14-15-25(28(23,2)19-17-24(22)27)30-26(29)16-11-20-8-4-3-5-9-20/h3-5,8-9,11,16,21-25H,6-7,10,12-15,17-19H2,1-2H3
InChIKeyYDLGPSRBKLWFAV-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
CID 163070246
4-[[(5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoate
CID 11893408
(8R,9R,10S,13S,14S)-17-(2-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57143303
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 70625187
[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
CID 57002198
(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57257674
(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71964066

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate?
The IUPAC name of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate (CID 73384877) is (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate is CC12CCCCC1CCC1C2CCC2(C)C(OC(=O)C=Cc3ccccc3)CCC12.
What is the InChIKey of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate?
The InChIKey is YDLGPSRBKLWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-27-18-7-6-10-21(27)12-13-22-23-14-15-25(28(23,2)19-17-24(22)27)30-26(29)16-11-20-8-4-3-5-9-20/h3-5,8-9,11,16,21-25H,6-7,10,12-15,17-19H2,1-2H3.
What are the key properties of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate?
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate has a molecular weight of 406.61 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 73384877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).