[(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

C40H58O5 — CID 102314149

IUPAC[(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
SMILESCO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@@]1(C)CC[C@@]3(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]3[C@]1(C)CC2
InChIInChI=1S/C40H58O5/c1-26(41)45-32-16-17-38(6)28-15-18-39(7)31-24-36(4,25-44-34(42)27-13-11-10-12-14-27)19-20-37(31,5)21-22-40(39,8)33(28)29(43-9)23-30(38)35(32,2)3/h10-14,29-32H,15-25H2,1-9H3/t29-,30+,31-,32-,36-,37-,38-,39+,40-/m1/s1
InChIKeyJLZFXYCCPAMDOX-WARQHHFGSA-N
MW618.90 g/mol
LogP9.35
Rot. Bonds5

About [(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

[(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 (PubChem CID 102314149) has the molecular formula C40H58O5 and a molecular weight of 618.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102314149
Molecular FormulaC40H58O5
Molecular Weight618.90 g/mol
Exact Mass618.43
IUPAC Name[(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
SMILESCO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@@]1(C)CC[C@@]3(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]3[C@]1(C)CC2
InChIInChI=1S/C40H58O5/c1-26(41)45-32-16-17-38(6)28-15-18-39(7)31-24-36(4,25-44-34(42)27-13-11-10-12-14-27)19-20-37(31,5)21-22-40(39,8)33(28)29(43-9)23-30(38)35(32,2)3/h10-14,29-32H,15-25H2,1-9H3/t29-,30+,31-,32-,36-,37-,38-,39+,40-/m1/s1
InChIKeyJLZFXYCCPAMDOX-WARQHHFGSA-N
XLogP9.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.90
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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
[(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
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22297013
(2R)-2-[(3S,5S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 162878280
(E)-5-acetyloxy-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131751896
[(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
2-[(5R,10S,13R,14R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 154790911
[(3S,5R,10S,13R,14S,15R,17R)-15-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 139936814
(2R)-2-[(3S,5S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid
CID 162930813

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@@]1(C)CC[C@@]3(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]3[C@]1(C)CC2.
What is the InChIKey of [(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?
The InChIKey is JLZFXYCCPAMDOX-WARQHHFGSA-N. The full InChI is InChI=1S/C40H58O5/c1-26(41)45-32-16-17-38(6)28-15-18-39(7)31-24-36(4,25-44-34(42)27-13-11-10-12-14-27)19-20-37(31,5)21-22-40(39,8)33(28)29(43-9)23-30(38)35(32,2)3/h10-14,29-32H,15-25H2,1-9H3/t29-,30+,31-,32-,36-,37-,38-,39+,40-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 618.90 g/mol, XLogP of 9.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102314149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).