[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H48O5 — CID 163081909

IUPAC[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CC(O)C3(C)C4=CCC(C5CC(C=C(C)C)OC5=O)C4(C)CCC23)C1(C)C
InChIInChI=1S/C32H48O5/c1-18(2)15-20-16-21(28(35)37-20)22-9-10-23-30(22,6)13-11-24-31(7)14-12-27(36-19(3)33)29(4,5)25(31)17-26(34)32(23,24)8/h10,15,20-22,24-27,34H,9,11-14,16-17H2,1-8H3
InChIKeyUYWPFSYWQCKMTE-UHFFFAOYSA-N
MW512.73 g/mol
LogP6.39
Rot. Bonds3

About [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163081909) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163081909
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CC(O)C3(C)C4=CCC(C5CC(C=C(C)C)OC5=O)C4(C)CCC23)C1(C)C
InChIInChI=1S/C32H48O5/c1-18(2)15-20-16-21(28(35)37-20)22-9-10-23-30(22,6)13-11-24-31(7)14-12-27(36-19(3)33)29(4,5)25(31)17-26(34)32(23,24)8/h10,15,20-22,24-27,34H,9,11-14,16-17H2,1-8H3
InChIKeyUYWPFSYWQCKMTE-UHFFFAOYSA-N
XLogP6.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
CID 23658647
[(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 52918238
[(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate
CID 163044034
[17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
CID 163092550
5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one
CID 78127865
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 23658648
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 162882974
[17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 85219341
[(3R,5S,7R,8R,9S,10S,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162883752
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162902350
[1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 163075128
[(5aS,5bR,7aR,9S,11aR,11bS,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] acetate
CID 162985866

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 163081909) is [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(CC(O)C3(C)C4=CCC(C5CC(C=C(C)C)OC5=O)C4(C)CCC23)C1(C)C.
What is the InChIKey of [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UYWPFSYWQCKMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O5/c1-18(2)15-20-16-21(28(35)37-20)22-9-10-23-30(22,6)13-11-24-31(7)14-12-27(36-19(3)33)29(4,5)25(31)17-26(34)32(23,24)8/h10,15,20-22,24-27,34H,9,11-14,16-17H2,1-8H3.
What are the key properties of [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 512.73 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163081909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).