[(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate

C63H82O13 — CID 58173898

IUPAC[(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate
SMILESCC1O[C@@H](OC[C@@H](C)CCC(=O)[C@@H](C)C2C(=O)CC3C4CCC5CC(O[C@@H]6CC(COC(=O)c7ccccc7)[C@H](O)[C@H](C)C6O)CCC5(C)C4CCC32C)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C63H82O13/c1-36(34-72-61-57(76-60(70)43-21-15-10-16-22-43)56(37(2)40(5)73-61)75-59(69)42-19-13-9-14-20-42)23-26-50(64)38(3)53-51(65)33-49-47-25-24-45-32-46(27-29-62(45,6)48(47)28-30-63(49,53)7)74-52-31-44(54(66)39(4)55(52)67)35-71-58(68)41-17-11-8-12-18-41/h8-22,36-40,44-49,52-57,61,66-67H,23-35H2,1-7H3/t36-,37-,38+,39-,40?,44?,45?,46?,47?,48?,49?,52+,53?,54+,55?,56+,57?,61+,62?,63?/m0/s1
InChIKeyLKEIXZBDZKCGSD-TVEDKMRVSA-N
MW1047.34 g/mol
LogP10.28
Rot. Bonds17

About [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate

[(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate (PubChem CID 58173898) has the molecular formula C63H82O13 and a molecular weight of 1047.34 g/mol. Its IUPAC name is [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate
PubChem CID58173898
Molecular FormulaC63H82O13
Molecular Weight1047.34 g/mol
Exact Mass1046.58
IUPAC Name[(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate
SMILESCC1O[C@@H](OC[C@@H](C)CCC(=O)[C@@H](C)C2C(=O)CC3C4CCC5CC(O[C@@H]6CC(COC(=O)c7ccccc7)[C@H](O)[C@H](C)C6O)CCC5(C)C4CCC32C)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C63H82O13/c1-36(34-72-61-57(76-60(70)43-21-15-10-16-22-43)56(37(2)40(5)73-61)75-59(69)42-19-13-9-14-20-42)23-26-50(64)38(3)53-51(65)33-49-47-25-24-45-32-46(27-29-62(45,6)48(47)28-30-63(49,53)7)74-52-31-44(54(66)39(4)55(52)67)35-71-58(68)41-17-11-8-12-18-41/h8-22,36-40,44-49,52-57,61,66-67H,23-35H2,1-7H3/t36-,37-,38+,39-,40?,44?,45?,46?,47?,48?,49?,52+,53?,54+,55?,56+,57?,61+,62?,63?/m0/s1
InChIKeyLKEIXZBDZKCGSD-TVEDKMRVSA-N
XLogP10.28
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.34
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate with MolForge

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Related Compounds

[(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate
CID 123177594
[(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate
CID 123833756
[(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 58173943
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate
CID 89131492
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate
CID 101086324
[(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
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-oxohexoxy]oxan-2-yl]methyl benzoate
CID 89131660
(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 91826563
6-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-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-oxoheptanoic acid
CID 91692497
(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-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-oxoheptanoic acid
CID 99574473
[(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 10931273
[(2S,3S,4R,5R,6S)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10941826

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate?
The IUPAC name of [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate (CID 58173898) is [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate?
The canonical SMILES for [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate is CC1O[C@@H](OC[C@@H](C)CCC(=O)[C@@H](C)C2C(=O)CC3C4CCC5CC(O[C@@H]6CC(COC(=O)c7ccccc7)[C@H](O)[C@H](C)C6O)CCC5(C)C4CCC32C)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate?
The InChIKey is LKEIXZBDZKCGSD-TVEDKMRVSA-N. The full InChI is InChI=1S/C63H82O13/c1-36(34-72-61-57(76-60(70)43-21-15-10-16-22-43)56(37(2)40(5)73-61)75-59(69)42-19-13-9-14-20-42)23-26-50(64)38(3)53-51(65)33-49-47-25-24-45-32-46(27-29-62(45,6)48(47)28-30-63(49,53)7)74-52-31-44(54(66)39(4)55(52)67)35-71-58(68)41-17-11-8-12-18-41/h8-22,36-40,44-49,52-57,61,66-67H,23-35H2,1-7H3/t36-,37-,38+,39-,40?,44?,45?,46?,47?,48?,49?,52+,53?,54+,55?,56+,57?,61+,62?,63?/m0/s1.
What are the key properties of [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate?
[(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate has a molecular weight of 1047.34 g/mol, XLogP of 10.28, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-[[17-[(2S,6S)-7-[(2R,4R,5S)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dihydroxy-3-methylcyclohexyl]methyl benzoate is sourced from PubChem (CID 58173898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).