[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate

C32H46O7 — CID 162982952

IUPAC[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1CCC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C32H46O7/c1-18(33)39-27(2,3)14-13-24(35)32(9,38)23-12-15-29(6)22-11-10-19-20(16-21(34)26(37)28(19,4)5)31(22,8)25(36)17-30(23,29)7/h10,13-14,20-23,34,38H,11-12,15-17H2,1-9H3
InChIKeyBXYMOPHDFDLMEA-UHFFFAOYSA-N
MW542.71 g/mol
LogP4.53
Rot. Bonds5

About [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate

[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate (PubChem CID 162982952) has the molecular formula C32H46O7 and a molecular weight of 542.71 g/mol. Its IUPAC name is [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate
PubChem CID162982952
Molecular FormulaC32H46O7
Molecular Weight542.71 g/mol
Exact Mass542.32
IUPAC Name[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1CCC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C32H46O7/c1-18(33)39-27(2,3)14-13-24(35)32(9,38)23-12-15-29(6)22-11-10-19-20(16-21(34)26(37)28(19,4)5)31(22,8)25(36)17-30(23,29)7/h10,13-14,20-23,34,38H,11-12,15-17H2,1-9H3
InChIKeyBXYMOPHDFDLMEA-UHFFFAOYSA-N
XLogP4.53
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate with MolForge

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Related Compounds

[(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-2,3,11-trioxo-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 91900407
[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 123511778
[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162939991
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 146321119
(2S,3S,8S,9R,10R,13R,14S,16R,17S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036481
(2S,3S,8S,9R,10R,13R,14S,16S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171318751
(2S,3S,8R,9R,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036480
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10577832
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 162852414
(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 162857879
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 10649544
17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 123249616

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate?
The IUPAC name of [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate (CID 162982952) is [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate.
What is the SMILES notation for [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate?
The canonical SMILES for [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate is CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1CCC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C.
What is the InChIKey of [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate?
The InChIKey is BXYMOPHDFDLMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7/c1-18(33)39-27(2,3)14-13-24(35)32(9,38)23-12-15-29(6)22-11-10-19-20(16-21(34)26(37)28(19,4)5)31(22,8)25(36)17-30(23,29)7/h10,13-14,20-23,34,38H,11-12,15-17H2,1-9H3.
What are the key properties of [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate?
[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate has a molecular weight of 542.71 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate is sourced from PubChem (CID 162982952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).