(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C36H52O5S — CID 90662570

IUPAC(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccccc6)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C(=O)O)CC[C@@H]1C
InChIInChI=1S/C36H52O5S/c1-23-15-20-36(31(37)38)22-21-34(6)26(30(36)24(23)2)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)25-11-9-8-10-12-25/h8-13,23-24,27-30H,14-22H2,1-7H3,(H,37,38)/t23-,24-,27?,28?,29-,30-,33-,34-,35+,36-/m0/s1
InChIKeyBFYDIIAMUQPHHA-FSXWKVQJSA-N
MW596.87 g/mol
LogP8.50
Rot. Bonds4

About (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 90662570) has the molecular formula C36H52O5S and a molecular weight of 596.87 g/mol. Its IUPAC name is (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID90662570
Molecular FormulaC36H52O5S
Molecular Weight596.87 g/mol
Exact Mass596.35
IUPAC Name(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccccc6)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C(=O)O)CC[C@@H]1C
InChIInChI=1S/C36H52O5S/c1-23-15-20-36(31(37)38)22-21-34(6)26(30(36)24(23)2)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)25-11-9-8-10-12-25/h8-13,23-24,27-30H,14-22H2,1-7H3,(H,37,38)/t23-,24-,27?,28?,29-,30-,33-,34-,35+,36-/m0/s1
InChIKeyBFYDIIAMUQPHHA-FSXWKVQJSA-N
XLogP8.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.87
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 90662570) is (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccccc6)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C(=O)O)CC[C@@H]1C.
What is the InChIKey of (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is BFYDIIAMUQPHHA-FSXWKVQJSA-N. The full InChI is InChI=1S/C36H52O5S/c1-23-15-20-36(31(37)38)22-21-34(6)26(30(36)24(23)2)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)25-11-9-8-10-12-25/h8-13,23-24,27-30H,14-22H2,1-7H3,(H,37,38)/t23-,24-,27?,28?,29-,30-,33-,34-,35+,36-/m0/s1.
What are the key properties of (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 596.87 g/mol, XLogP of 8.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 90662570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).