[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H34O7 — CID 57373517

IUPAC[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC(=C2CC[C@H]3[C@@H]4CCC5CC(OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)OC1=O
InChIInChI=1S/C27H34O7/c1-14(28)32-17-9-10-26(3)16(11-17)5-6-18-19-7-8-20(27(19,4)13-21(30)24(18)26)22-12-23(25(31)34-22)33-15(2)29/h12,16-19,24H,5-11,13H2,1-4H3/t16?,17?,18-,19-,24+,26-,27-/m0/s1
InChIKeyBUZHZADIDOSEQS-YLUMPLOKSA-N
MW470.56 g/mol
LogP4.40
Rot. Bonds2

About [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57373517) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57373517
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC(=C2CC[C@H]3[C@@H]4CCC5CC(OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)OC1=O
InChIInChI=1S/C27H34O7/c1-14(28)32-17-9-10-26(3)16(11-17)5-6-18-19-7-8-20(27(19,4)13-21(30)24(18)26)22-12-23(25(31)34-22)33-15(2)29/h12,16-19,24H,5-11,13H2,1-4H3/t16?,17?,18-,19-,24+,26-,27-/m0/s1
InChIKeyBUZHZADIDOSEQS-YLUMPLOKSA-N
XLogP4.40
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54314275
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897186
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566860
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 57373517) is [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=CC(=C2CC[C@H]3[C@@H]4CCC5CC(OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)OC1=O.
What is the InChIKey of [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BUZHZADIDOSEQS-YLUMPLOKSA-N. The full InChI is InChI=1S/C27H34O7/c1-14(28)32-17-9-10-26(3)16(11-17)5-6-18-19-7-8-20(27(19,4)13-21(30)24(18)26)22-12-23(25(31)34-22)33-15(2)29/h12,16-19,24H,5-11,13H2,1-4H3/t16?,17?,18-,19-,24+,26-,27-/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 470.56 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 57373517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).