[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

C39H58O2 — CID 125032698

IUPAC[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@@H]1/C(=C\c2ccccc2)C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C39H58O2/c1-25(2)29-17-19-36(6)21-22-38(8)30(33(29)36)15-16-32-37(7)24-28(23-27-13-11-10-12-14-27)34(41-26(3)40)35(4,5)31(37)18-20-39(32,38)9/h10-14,23,25,29-34H,15-22,24H2,1-9H3/b28-23-/t29-,30+,31-,32-,33+,34+,36+,37-,38+,39-/m0/s1
InChIKeyZSRLJDZNFDCOAU-AOEDGVFJSA-N
MW558.89 g/mol
LogP10.37
Rot. Bonds3

About [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 125032698) has the molecular formula C39H58O2 and a molecular weight of 558.89 g/mol. Its IUPAC name is [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID125032698
Molecular FormulaC39H58O2
Molecular Weight558.89 g/mol
Exact Mass558.44
IUPAC Name[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@@H]1/C(=C\c2ccccc2)C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C39H58O2/c1-25(2)29-17-19-36(6)21-22-38(8)30(33(29)36)15-16-32-37(7)24-28(23-27-13-11-10-12-14-27)34(41-26(3)40)35(4,5)31(37)18-20-39(32,38)9/h10-14,23,25,29-34H,15-22,24H2,1-9H3/b28-23-/t29-,30+,31-,32-,33+,34+,36+,37-,38+,39-/m0/s1
InChIKeyZSRLJDZNFDCOAU-AOEDGVFJSA-N
XLogP10.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(1S,3aR,5aR,5bR,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 125032700
10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 4565302
[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate
CID 45044133
3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 3589280
(1S,3aR,5aR,5bS,7aR,9S,10S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 125036143
(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957
(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 162847303
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 88915573
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid
CID 163733284
(2R)-2-[(1R,3aR,5aR,5bR,9R,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 78426893
(1R,2R,5S,9R,10R,13R,14R,15S,18R)-1,2,9,18-tetramethyl-15-propan-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosan-6-one
CID 132605566
(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
CID 125030556

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (CID 125032698) is [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@@H]1/C(=C\c2ccccc2)C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is ZSRLJDZNFDCOAU-AOEDGVFJSA-N. The full InChI is InChI=1S/C39H58O2/c1-25(2)29-17-19-36(6)21-22-38(8)30(33(29)36)15-16-32-37(7)24-28(23-27-13-11-10-12-14-27)34(41-26(3)40)35(4,5)31(37)18-20-39(32,38)9/h10-14,23,25,29-34H,15-22,24H2,1-9H3/b28-23-/t29-,30+,31-,32-,33+,34+,36+,37-,38+,39-/m0/s1.
What are the key properties of [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 558.89 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 125032698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).