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

C33H52O7 — CID 14428785

IUPAC[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](CCC(C)(C)O)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C33H52O7/c1-19(29(39-21(3)35)14-15-31(5,6)37)26-11-12-27-25-10-9-23-17-24(38-20(2)34)18-30(40-22(4)36)33(23,8)28(25)13-16-32(26,27)7/h9,19,24-30,37H,10-18H2,1-8H3/t19-,24+,25-,26+,27-,28-,29+,30-,32+,33-/m0/s1
InChIKeyVIMWDVACFRGODY-RSACUDFMSA-N
MW560.77 g/mol
LogP6.16
Rot. Bonds8

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

[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 14428785) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID14428785
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](CCC(C)(C)O)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C33H52O7/c1-19(29(39-21(3)35)14-15-31(5,6)37)26-11-12-27-25-10-9-23-17-24(38-20(2)34)18-30(40-22(4)36)33(23,8)28(25)13-16-32(26,27)7/h9,19,24-30,37H,10-18H2,1-8H3/t19-,24+,25-,26+,27-,28-,29+,30-,32+,33-/m0/s1
InChIKeyVIMWDVACFRGODY-RSACUDFMSA-N
XLogP6.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluorohexanoate
CID 54493171
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57301562
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124
[(2S)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-acetyloxy-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] acetate
CID 57062612
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124912059
[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14428778
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10456147
[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12790113
[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163011498
[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 71423037
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 22797553
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 14428785) is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](CCC(C)(C)O)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is VIMWDVACFRGODY-RSACUDFMSA-N. The full InChI is InChI=1S/C33H52O7/c1-19(29(39-21(3)35)14-15-31(5,6)37)26-11-12-27-25-10-9-23-17-24(38-20(2)34)18-30(40-22(4)36)33(23,8)28(25)13-16-32(26,27)7/h9,19,24-30,37H,10-18H2,1-8H3/t19-,24+,25-,26+,27-,28-,29+,30-,32+,33-/m0/s1.
What are the key properties of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 560.77 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 14428785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).