benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate

C37H50O3 — CID 155568976

IUPACbenzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H50O3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38)14-13-26-27-23-34(4,20-19-33(27,3)21-22-36(26,37)6)31(39)40-24-25-11-9-8-10-12-25/h8-13,16-17,27-29H,14-15,18-24H2,1-7H3/t27-,28-,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyAIBOFPFJCXFDHY-IJDIHRFVSA-N
MW542.80 g/mol
LogP8.88
Rot. Bonds3

About benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate

benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate (PubChem CID 155568976) has the molecular formula C37H50O3 and a molecular weight of 542.80 g/mol. Its IUPAC name is benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate
PubChem CID155568976
Molecular FormulaC37H50O3
Molecular Weight542.80 g/mol
Exact Mass542.38
IUPAC Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H50O3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38)14-13-26-27-23-34(4,20-19-33(27,3)21-22-36(26,37)6)31(39)40-24-25-11-9-8-10-12-25/h8-13,16-17,27-29H,14-15,18-24H2,1-7H3/t27-,28-,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyAIBOFPFJCXFDHY-IJDIHRFVSA-N
XLogP8.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate?
The IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate (CID 155568976) is benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate.
What is the SMILES notation for benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate?
The canonical SMILES for benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate is CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate?
The InChIKey is AIBOFPFJCXFDHY-IJDIHRFVSA-N. The full InChI is InChI=1S/C37H50O3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38)14-13-26-27-23-34(4,20-19-33(27,3)21-22-36(26,37)6)31(39)40-24-25-11-9-8-10-12-25/h8-13,16-17,27-29H,14-15,18-24H2,1-7H3/t27-,28-,29+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate?
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate has a molecular weight of 542.80 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 155568976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).