[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate

C30H38O8 — CID 162848880

IUPAC[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CCC3C3=CC(=O)OC3O)C2(C)C1OC(C)=O
InChIInChI=1S/C30H38O8/c1-15(31)36-23-24-27(3,4)21(33)11-13-29(24,6)20-10-12-28(5)18(17-14-22(34)38-26(17)35)8-9-19(28)30(20,7)25(23)37-16(2)32/h9,11,13-14,18,20,23-26,35H,8,10,12H2,1-7H3
InChIKeyFUQDGWUWPSRVAR-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.82
Rot. Bonds3

About [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate

[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 162848880) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID162848880
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CCC3C3=CC(=O)OC3O)C2(C)C1OC(C)=O
InChIInChI=1S/C30H38O8/c1-15(31)36-23-24-27(3,4)21(33)11-13-29(24,6)20-10-12-28(5)18(17-14-22(34)38-26(17)35)8-9-19(28)30(20,7)25(23)37-16(2)32/h9,11,13-14,18,20,23-26,35H,8,10,12H2,1-7H3
InChIKeyFUQDGWUWPSRVAR-UHFFFAOYSA-N
XLogP3.82
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate with MolForge

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Related Compounds

[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307
[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
CID 10840125
(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
[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate
CID 102286736
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(2-hydroxy-5-oxo-2H-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 132849450
[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
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-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-18-yl] acetate
CID 163189795
(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163032189
[(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
[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
CID 56969556
[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-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 46237231
[(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

Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate (CID 162848880) is [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate is CC(=O)OC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CCC3C3=CC(=O)OC3O)C2(C)C1OC(C)=O.
What is the InChIKey of [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is FUQDGWUWPSRVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O8/c1-15(31)36-23-24-27(3,4)21(33)11-13-29(24,6)20-10-12-28(5)18(17-14-22(34)38-26(17)35)8-9-19(28)30(20,7)25(23)37-16(2)32/h9,11,13-14,18,20,23-26,35H,8,10,12H2,1-7H3.
What are the key properties of [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 526.63 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 162848880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).