[(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate

C35H54O8 — CID 99572581

IUPAC[(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate
SMILESCC(=O)OC[C@H](C)CC[C@H](OC(C)=O)/C(C)=C1\[C@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H54O8/c1-20(19-40-22(3)36)9-12-31(42-24(5)38)21(2)33-32(43-25(6)39)18-30-28-11-10-26-17-27(41-23(4)37)13-15-34(26,7)29(28)14-16-35(30,33)8/h20,26-32H,9-19H2,1-8H3/b33-21+/t20-,26+,27+,28-,29+,30+,31+,32-,34+,35+/m1/s1
InChIKeyROXGEYIGUXQONI-DOLIGMJBSA-N
MW602.81 g/mol
LogP6.73
Rot. Bonds9

About [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate

[(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate (PubChem CID 99572581) has the molecular formula C35H54O8 and a molecular weight of 602.81 g/mol. Its IUPAC name is [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate.

Molecular Properties

Compound Name[(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate
PubChem CID99572581
Molecular FormulaC35H54O8
Molecular Weight602.81 g/mol
Exact Mass602.38
IUPAC Name[(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate
SMILESCC(=O)OC[C@H](C)CC[C@H](OC(C)=O)/C(C)=C1\[C@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H54O8/c1-20(19-40-22(3)36)9-12-31(42-24(5)38)21(2)33-32(43-25(6)39)18-30-28-11-10-26-17-27(41-23(4)37)13-15-34(26,7)29(28)14-16-35(30,33)8/h20,26-32H,9-19H2,1-8H3/b33-21+/t20-,26+,27+,28-,29+,30+,31+,32-,34+,35+/m1/s1
InChIKeyROXGEYIGUXQONI-DOLIGMJBSA-N
XLogP6.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 56.73
H-Bond Donors ≤ 50
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 [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate with MolForge

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Related Compounds

[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 57373785
[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 22212977
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3S,5R,8R,9R,10S,13S,14S,16R)-16-bromo-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 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-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 125029822
[(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-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate?
The IUPAC name of [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate (CID 99572581) is [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate.
What is the SMILES notation for [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate?
The canonical SMILES for [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate is CC(=O)OC[C@H](C)CC[C@H](OC(C)=O)/C(C)=C1\[C@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate?
The InChIKey is ROXGEYIGUXQONI-DOLIGMJBSA-N. The full InChI is InChI=1S/C35H54O8/c1-20(19-40-22(3)36)9-12-31(42-24(5)38)21(2)33-32(43-25(6)39)18-30-28-11-10-26-17-27(41-23(4)37)13-15-34(26,7)29(28)14-16-35(30,33)8/h20,26-32H,9-19H2,1-8H3/b33-21+/t20-,26+,27+,28-,29+,30+,31+,32-,34+,35+/m1/s1.
What are the key properties of [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate?
[(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate has a molecular weight of 602.81 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6Z)-5-acetyloxy-6-[(3S,5S,8R,9S,10S,13S,14S,16R)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-2-methylheptyl] acetate is sourced from PubChem (CID 99572581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).