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

C30H40O6 — CID 85277193

IUPAC(17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate
SMILESCC(=O)C1CCC2(O)C3(O)CCC4CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12C
InChIInChI=1S/C30H40O6/c1-19(31)23-13-16-30(35)28(23,3)25(36-26(33)10-9-20-7-5-4-6-8-20)18-24-27(2)14-12-22(32)17-21(27)11-15-29(24,30)34/h4-10,21-25,32,34-35H,11-18H2,1-3H3
InChIKeyUJEMSGXFGQSJQU-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.06
Rot. Bonds4

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

(17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate (PubChem CID 85277193) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate
PubChem CID85277193
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate
SMILESCC(=O)C1CCC2(O)C3(O)CCC4CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12C
InChIInChI=1S/C30H40O6/c1-19(31)23-13-16-30(35)28(23,3)25(36-26(33)10-9-20-7-5-4-6-8-20)18-24-27(2)14-12-22(32)17-21(27)11-15-29(24,30)34/h4-10,21-25,32,34-35H,11-18H2,1-3H3
InChIKeyUJEMSGXFGQSJQU-UHFFFAOYSA-N
XLogP4.06
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,5S,8S,9R,10S,12R,13S,14R,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162965137
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 14034172
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 25208349
[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 74429334
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162861316
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 163016870
[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 46912669
1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
CID 162896962
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 101032450
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162916623
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 10749004

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate?
The IUPAC name of (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate (CID 85277193) is (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate is CC(=O)C1CCC2(O)C3(O)CCC4CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12C.
What is the InChIKey of (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate?
The InChIKey is UJEMSGXFGQSJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O6/c1-19(31)23-13-16-30(35)28(23,3)25(36-26(33)10-9-20-7-5-4-6-8-20)18-24-27(2)14-12-22(32)17-21(27)11-15-29(24,30)34/h4-10,21-25,32,34-35H,11-18H2,1-3H3.
What are the key properties of (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate?
(17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate has a molecular weight of 496.64 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 85277193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).