[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate

C46H60O7 — CID 165341830

IUPAC[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=C(CC[C@@]4(C)[C@@H]3C2)[C@@]2(C)CC[C@@H](OC(=O)c3ccc(OC)cc3)C(C)(C)[C@@H]2CC5=O)cc1
InChIInChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3/t35-,36+,37+,42+,43+,44+,45-,46+/m0/s1
InChIKeyXIPDKLJUGQQUJU-GVTRKCFNSA-N
MW724.98 g/mol
LogP10.21
Rot. Bonds7

About [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate

[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate (PubChem CID 165341830) has the molecular formula C46H60O7 and a molecular weight of 724.98 g/mol. Its IUPAC name is [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate
PubChem CID165341830
Molecular FormulaC46H60O7
Molecular Weight724.98 g/mol
Exact Mass724.43
IUPAC Name[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=C(CC[C@@]4(C)[C@@H]3C2)[C@@]2(C)CC[C@@H](OC(=O)c3ccc(OC)cc3)C(C)(C)[C@@H]2CC5=O)cc1
InChIInChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3/t35-,36+,37+,42+,43+,44+,45-,46+/m0/s1
InChIKeyXIPDKLJUGQQUJU-GVTRKCFNSA-N
XLogP10.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.98
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate with MolForge

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Related Compounds

[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate
CID 11700299
[(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate
CID 10005489
[(2R,4aS,6aS,7R,8aR,10R,12aS,14aS,14bR)-10-acetyloxy-7-methoxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl benzoate
CID 102314149
[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl acetate
CID 14353035
[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
CID 10009439
[(3S,5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10626108
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10007808
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139425432
(10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate
CID 4979313
(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 162852138
(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 10343330
[(3S,5R,10S,13R,14S,17R)-17-[(2S)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13-tetramethyl-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 142653400

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate (CID 165341830) is [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OC[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=C(CC[C@@]4(C)[C@@H]3C2)[C@@]2(C)CC[C@@H](OC(=O)c3ccc(OC)cc3)C(C)(C)[C@@H]2CC5=O)cc1.
What is the InChIKey of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate?
The InChIKey is XIPDKLJUGQQUJU-GVTRKCFNSA-N. The full InChI is InChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3/t35-,36+,37+,42+,43+,44+,45-,46+/m0/s1.
What are the key properties of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate?
[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate has a molecular weight of 724.98 g/mol, XLogP of 10.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 165341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).