methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C38H56O6S — CID 86573989

IUPACmethyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OS(=O)(=O)c5ccc(C)cc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIInChI=1S/C38H56O6S/c1-24-10-12-25(13-11-24)45(41,42)44-31-17-18-35(6)28(34(31,4)5)16-19-36(7)29(35)15-14-26-27-22-33(2,3)20-21-38(27,32(40)43-9)30(39)23-37(26,36)8/h10-14,27-31,39H,15-23H2,1-9H3/t27?,28?,29?,30-,31+,35+,36-,37-,38-/m1/s1
InChIKeyJJUCKFNJOUIXAU-XMLXRXJDSA-N
MW640.93 g/mol
LogP8.01
Rot. Bonds4

About methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 86573989) has the molecular formula C38H56O6S and a molecular weight of 640.93 g/mol. Its IUPAC name is methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID86573989
Molecular FormulaC38H56O6S
Molecular Weight640.93 g/mol
Exact Mass640.38
IUPAC Namemethyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OS(=O)(=O)c5ccc(C)cc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIInChI=1S/C38H56O6S/c1-24-10-12-25(13-11-24)45(41,42)44-31-17-18-35(6)28(34(31,4)5)16-19-36(7)29(35)15-14-26-27-22-33(2,3)20-21-38(27,32(40)43-9)30(39)23-37(26,36)8/h10-14,27-31,39H,15-23H2,1-9H3/t27?,28?,29?,30-,31+,35+,36-,37-,38-/m1/s1
InChIKeyJJUCKFNJOUIXAU-XMLXRXJDSA-N
XLogP8.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.93
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 86573989) is methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OS(=O)(=O)c5ccc(C)cc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.
What is the InChIKey of methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is JJUCKFNJOUIXAU-XMLXRXJDSA-N. The full InChI is InChI=1S/C38H56O6S/c1-24-10-12-25(13-11-24)45(41,42)44-31-17-18-35(6)28(34(31,4)5)16-19-36(7)29(35)15-14-26-27-22-33(2,3)20-21-38(27,32(40)43-9)30(39)23-37(26,36)8/h10-14,27-31,39H,15-23H2,1-9H3/t27?,28?,29?,30-,31+,35+,36-,37-,38-/m1/s1.
What are the key properties of methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 640.93 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-methylphenyl)sulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 86573989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).