(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C38H54O6S — CID 70696061

IUPAC(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H54O6S/c1-33(2)29-13-16-38(7)31(36(29,5)15-14-30(33)40)28(39)21-26-27-22-35(4,18-17-34(27,3)19-20-37(26,38)6)32(41)44-23-24-9-11-25(12-10-24)45(8,42)43/h9-12,21,27,29-31,40H,13-20,22-23H2,1-8H3/t27-,29-,30-,31+,34+,35-,36-,37+,38+/m0/s1
InChIKeyRHCXPPMVMDQCQL-XALYGZPNSA-N
MW638.91 g/mol
LogP7.47
Rot. Bonds4

About (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 70696061) has the molecular formula C38H54O6S and a molecular weight of 638.91 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID70696061
Molecular FormulaC38H54O6S
Molecular Weight638.91 g/mol
Exact Mass638.36
IUPAC Name(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H54O6S/c1-33(2)29-13-16-38(7)31(36(29,5)15-14-30(33)40)28(39)21-26-27-22-35(4,18-17-34(27,3)19-20-37(26,38)6)32(41)44-23-24-9-11-25(12-10-24)45(8,42)43/h9-12,21,27,29-31,40H,13-20,22-23H2,1-8H3/t27-,29-,30-,31+,34+,35-,36-,37+,38+/m0/s1
InChIKeyRHCXPPMVMDQCQL-XALYGZPNSA-N
XLogP7.47
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The IUPAC name of (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 70696061) is (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.
What is the SMILES notation for (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The canonical SMILES for (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The InChIKey is RHCXPPMVMDQCQL-XALYGZPNSA-N. The full InChI is InChI=1S/C38H54O6S/c1-33(2)29-13-16-38(7)31(36(29,5)15-14-30(33)40)28(39)21-26-27-22-35(4,18-17-34(27,3)19-20-37(26,38)6)32(41)44-23-24-9-11-25(12-10-24)45(8,42)43/h9-12,21,27,29-31,40H,13-20,22-23H2,1-8H3/t27-,29-,30-,31+,34+,35-,36-,37+,38+/m0/s1.
What are the key properties of (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
(4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 638.91 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 70696061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).