[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate

C61H78O17 — CID 134954489

IUPAC[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@](C)(CC[C@H]3[C@@]2(O)C[C@@H](OC(C)=O)[C@@]2(O)C[C@@H](O)CC[C@]32C)[C@H]1[C@H](C)CC[C@H](CCO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C61H78O17/c1-35(2)40(28-31-71-57-52(78-56(68)43-22-16-11-17-23-43)49(77-55(67)42-20-14-10-15-21-42)45(76-57)34-72-54(66)41-18-12-9-13-19-41)25-24-36(3)48-50(74-38(5)63)51(75-39(6)64)53-58(48,7)29-27-46-59(8)30-26-44(65)32-61(59,70)47(73-37(4)62)33-60(46,53)69/h9-23,35-36,40,44-53,57,65,69-70H,24-34H2,1-8H3/t36-,40-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,57-,58-,59-,60+,61+/m1/s1
InChIKeyLELGYQQSZJEYAX-KTNHCFRBSA-N
MW1083.28 g/mol
LogP7.99
Rot. Bonds19

About [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate (PubChem CID 134954489) has the molecular formula C61H78O17 and a molecular weight of 1083.28 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate
PubChem CID134954489
Molecular FormulaC61H78O17
Molecular Weight1083.28 g/mol
Exact Mass1082.52
IUPAC Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@](C)(CC[C@H]3[C@@]2(O)C[C@@H](OC(C)=O)[C@@]2(O)C[C@@H](O)CC[C@]32C)[C@H]1[C@H](C)CC[C@H](CCO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C61H78O17/c1-35(2)40(28-31-71-57-52(78-56(68)43-22-16-11-17-23-43)49(77-55(67)42-20-14-10-15-21-42)45(76-57)34-72-54(66)41-18-12-9-13-19-41)25-24-36(3)48-50(74-38(5)63)51(75-39(6)64)53-58(48,7)29-27-46-59(8)30-26-44(65)32-61(59,70)47(73-37(4)62)33-60(46,53)69/h9-23,35-36,40,44-53,57,65,69-70H,24-34H2,1-8H3/t36-,40-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,57-,58-,59-,60+,61+/m1/s1
InChIKeyLELGYQQSZJEYAX-KTNHCFRBSA-N
XLogP7.99
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.28
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate
CID 10485103
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-methyloxan-2-yl]oxy-3,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 10772324
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate (CID 134954489) is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@](C)(CC[C@H]3[C@@]2(O)C[C@@H](OC(C)=O)[C@@]2(O)C[C@@H](O)CC[C@]32C)[C@H]1[C@H](C)CC[C@H](CCO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate?
The InChIKey is LELGYQQSZJEYAX-KTNHCFRBSA-N. The full InChI is InChI=1S/C61H78O17/c1-35(2)40(28-31-71-57-52(78-56(68)43-22-16-11-17-23-43)49(77-55(67)42-20-14-10-15-21-42)45(76-57)34-72-54(66)41-18-12-9-13-19-41)25-24-36(3)48-50(74-38(5)63)51(75-39(6)64)53-58(48,7)29-27-46-59(8)30-26-44(65)32-61(59,70)47(73-37(4)62)33-60(46,53)69/h9-23,35-36,40,44-53,57,65,69-70H,24-34H2,1-8H3/t36-,40-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,57-,58-,59-,60+,61+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 1083.28 g/mol, XLogP of 7.99, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,15,16-triacetyloxy-3,5,8-trihydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134954489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).