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

C42H60O5 — CID 53324713

IUPAC5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate
SMILESCC1(C)CC[C@]2(COC(=O)CCCC(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H60O5/c1-37(2)22-24-42(28-47-36(45)15-11-14-35(44)46-27-29-12-9-8-10-13-29)25-23-40(6)30(31(42)26-37)16-17-33-39(5)20-19-34(43)38(3,4)32(39)18-21-41(33,40)7/h8-10,12-13,16,31-33H,11,14-15,17-28H2,1-7H3/t31-,32-,33+,39-,40+,41+,42+/m0/s1
InChIKeyXJVVBWHHCGEHOX-SCAKSBNOSA-N
MW644.94 g/mol
LogP9.81
Rot. Bonds8

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

5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate (PubChem CID 53324713) has the molecular formula C42H60O5 and a molecular weight of 644.94 g/mol. Its IUPAC name is 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate.

Molecular Properties

Compound Name5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate
PubChem CID53324713
Molecular FormulaC42H60O5
Molecular Weight644.94 g/mol
Exact Mass644.44
IUPAC Name5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate
SMILESCC1(C)CC[C@]2(COC(=O)CCCC(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H60O5/c1-37(2)22-24-42(28-47-36(45)15-11-14-35(44)46-27-29-12-9-8-10-13-29)25-23-40(6)30(31(42)26-37)16-17-33-39(5)20-19-34(43)38(3,4)32(39)18-21-41(33,40)7/h8-10,12-13,16,31-33H,11,14-15,17-28H2,1-7H3/t31-,32-,33+,39-,40+,41+,42+/m0/s1
InChIKeyXJVVBWHHCGEHOX-SCAKSBNOSA-N
XLogP9.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate?
The IUPAC name of 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate (CID 53324713) is 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate.
What is the SMILES notation for 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate?
The canonical SMILES for 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate is CC1(C)CC[C@]2(COC(=O)CCCC(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate?
The InChIKey is XJVVBWHHCGEHOX-SCAKSBNOSA-N. The full InChI is InChI=1S/C42H60O5/c1-37(2)22-24-42(28-47-36(45)15-11-14-35(44)46-27-29-12-9-8-10-13-29)25-23-40(6)30(31(42)26-37)16-17-33-39(5)20-19-34(43)38(3,4)32(39)18-21-41(33,40)7/h8-10,12-13,16,31-33H,11,14-15,17-28H2,1-7H3/t31-,32-,33+,39-,40+,41+,42+/m0/s1.
What are the key properties of 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate?
5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate has a molecular weight of 644.94 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl] 1-O-benzyl pentanedioate is sourced from PubChem (CID 53324713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).