[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate

C37H54O4S — CID 57149518

IUPAC[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=C3C2)C=C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]24C)cc1
InChIInChI=1S/C37H54O4S/c1-25-9-11-26(12-10-25)42(39,40)41-24-33(4)19-20-34(5)21-22-36(7)27(28(34)23-33)13-14-30-35(6)17-16-31(38)32(2,3)29(35)15-18-37(30,36)8/h9-14,29-31,38H,15-24H2,1-8H3/t29-,30+,31-,33-,34+,35-,36+,37+/m0/s1
InChIKeyLPPZHSBWLFEGBJ-UERXTGBWSA-N
MW594.90 g/mol
LogP8.78
Rot. Bonds4

About [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 57149518) has the molecular formula C37H54O4S and a molecular weight of 594.90 g/mol. Its IUPAC name is [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID57149518
Molecular FormulaC37H54O4S
Molecular Weight594.90 g/mol
Exact Mass594.37
IUPAC Name[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=C3C2)C=C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]24C)cc1
InChIInChI=1S/C37H54O4S/c1-25-9-11-26(12-10-25)42(39,40)41-24-33(4)19-20-34(5)21-22-36(7)27(28(34)23-33)13-14-30-35(6)17-16-31(38)32(2,3)29(35)15-18-37(30,36)8/h9-14,29-31,38H,15-24H2,1-8H3/t29-,30+,31-,33-,34+,35-,36+,37+/m0/s1
InChIKeyLPPZHSBWLFEGBJ-UERXTGBWSA-N
XLogP8.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.90
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate (CID 57149518) is [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=C3C2)C=C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]24C)cc1.
What is the InChIKey of [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LPPZHSBWLFEGBJ-UERXTGBWSA-N. The full InChI is InChI=1S/C37H54O4S/c1-25-9-11-26(12-10-25)42(39,40)41-24-33(4)19-20-34(5)21-22-36(7)27(28(34)23-33)13-14-30-35(6)17-16-31(38)32(2,3)29(35)15-18-37(30,36)8/h9-14,29-31,38H,15-24H2,1-8H3/t29-,30+,31-,33-,34+,35-,36+,37+/m0/s1.
What are the key properties of [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 594.90 g/mol, XLogP of 8.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).