[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

C30H38O6 — CID 162952807

IUPAC[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)OC1CC2(C)C(=CCC2c2ccoc2)C2(C)C(OC(C)=O)CC3C(C)(C)C(=O)C=CC3(C)C12
InChIInChI=1S/C30H38O6/c1-17(31)35-21-15-29(6)20(19-11-13-34-16-19)8-9-22(29)30(7)25(36-18(2)32)14-23-27(3,4)24(33)10-12-28(23,5)26(21)30/h9-13,16,20-21,23,25-26H,8,14-15H2,1-7H3
InChIKeyWXRBQEJURWIRRB-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.78
Rot. Bonds3

About [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 162952807) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID162952807
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)OC1CC2(C)C(=CCC2c2ccoc2)C2(C)C(OC(C)=O)CC3C(C)(C)C(=O)C=CC3(C)C12
InChIInChI=1S/C30H38O6/c1-17(31)35-21-15-29(6)20(19-11-13-34-16-19)8-9-22(29)30(7)25(36-18(2)32)14-23-27(3,4)24(33)10-12-28(23,5)26(21)30/h9-13,16,20-21,23,25-26H,8,14-15H2,1-7H3
InChIKeyWXRBQEJURWIRRB-UHFFFAOYSA-N
XLogP5.78
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
[(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196213
[1-acetyloxy-17-(furan-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 14781516
[(5R,7R,8R,9R,10R,13S,14R,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
CID 131875206
[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162855006
[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate
CID 11016846
[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
CID 71567279
[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 71421379
(5R,8R,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 10916190
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512

Frequently Asked Questions

What is the IUPAC name of [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 162952807) is [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)OC1CC2(C)C(=CCC2c2ccoc2)C2(C)C(OC(C)=O)CC3C(C)(C)C(=O)C=CC3(C)C12.
What is the InChIKey of [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is WXRBQEJURWIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-17(31)35-21-15-29(6)20(19-11-13-34-16-19)8-9-22(29)30(7)25(36-18(2)32)14-23-27(3,4)24(33)10-12-28(23,5)26(21)30/h9-13,16,20-21,23,25-26H,8,14-15H2,1-7H3.
What are the key properties of [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 494.63 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 162952807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).