[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C32H48O6 — CID 162814319

IUPAC[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OCC12CCC(O)C(C)(C)C1CCC1=C2CCC2(C)C(C(C)C3OC(=O)C(C)=CC3O)CCC12C
InChIInChI=1S/C32H48O6/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25-29(4,5)26(35)12-15-32(25,17-37-20(3)33)23(22)11-14-30(21,31)6/h16,19,21,24-27,34-35H,8-15,17H2,1-7H3
InChIKeyOPIXTBMJGOZAFV-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.51
Rot. Bonds4

About [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 162814319) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID162814319
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OCC12CCC(O)C(C)(C)C1CCC1=C2CCC2(C)C(C(C)C3OC(=O)C(C)=CC3O)CCC12C
InChIInChI=1S/C32H48O6/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25-29(4,5)26(35)12-15-32(25,17-37-20(3)33)23(22)11-14-30(21,31)6/h16,19,21,24-27,34-35H,8-15,17H2,1-7H3
InChIKeyOPIXTBMJGOZAFV-UHFFFAOYSA-N
XLogP5.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[3a,6,6,12a-tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
CID 162881712
2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 102516399
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 155552686
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 24898464
(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one
CID 162651005
(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
(6R)-6-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 24862540
2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate
CID 556214
[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate
CID 162848793
[(2S,3S,4R)-4-hydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-3-yl] acetate
CID 14167299
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 162814319) is [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OCC12CCC(O)C(C)(C)C1CCC1=C2CCC2(C)C(C(C)C3OC(=O)C(C)=CC3O)CCC12C.
What is the InChIKey of [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is OPIXTBMJGOZAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25-29(4,5)26(35)12-15-32(25,17-37-20(3)33)23(22)11-14-30(21,31)6/h16,19,21,24-27,34-35H,8-15,17H2,1-7H3.
What are the key properties of [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 528.73 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 162814319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).