[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate

C39H58O2 — CID 42599210

IUPAC[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIInChI=1S/C39H58O2/c1-24-11-12-26(3)28(23-24)34(40)41-32-17-19-37(8)30(35(32,5)6)16-20-39(10)31(37)14-13-29-33-27(4)25(2)15-18-36(33,7)21-22-38(29,39)9/h11-13,23,25,27,30-33H,14-22H2,1-10H3/t25-,27+,30+,31-,32+,33+,36-,37+,38-,39-/m1/s1
InChIKeyFQIMOANWOCZYPZ-JOKQVICRSA-N
MW558.89 g/mol
LogP10.51
Rot. Bonds2

About [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate (PubChem CID 42599210) has the molecular formula C39H58O2 and a molecular weight of 558.89 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate
PubChem CID42599210
Molecular FormulaC39H58O2
Molecular Weight558.89 g/mol
Exact Mass558.44
IUPAC Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIInChI=1S/C39H58O2/c1-24-11-12-26(3)28(23-24)34(40)41-32-17-19-37(8)30(35(32,5)6)16-20-39(10)31(37)14-13-29-33-27(4)25(2)15-18-36(33,7)21-22-38(29,39)9/h11-13,23,25,27,30-33H,14-22H2,1-10H3/t25-,27+,30+,31-,32+,33+,36-,37+,38-,39-/m1/s1
InChIKeyFQIMOANWOCZYPZ-JOKQVICRSA-N
XLogP10.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate (CID 42599210) is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate?
The InChIKey is FQIMOANWOCZYPZ-JOKQVICRSA-N. The full InChI is InChI=1S/C39H58O2/c1-24-11-12-26(3)28(23-24)34(40)41-32-17-19-37(8)30(35(32,5)6)16-20-39(10)31(37)14-13-29-33-27(4)25(2)15-18-36(33,7)21-22-38(29,39)9/h11-13,23,25,27,30-33H,14-22H2,1-10H3/t25-,27+,30+,31-,32+,33+,36-,37+,38-,39-/m1/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate?
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate has a molecular weight of 558.89 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 42599210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).