(1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C36H52O5S — CID 54613145

IUPAC(1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)C1CC[C@@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OS(=O)(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C36H52O5S/c1-23(2)25-15-20-36(31(37)38)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)24-11-9-8-10-12-24/h8-12,25-30H,1,13-22H2,2-7H3,(H,37,38)/t25?,26?,27?,28?,29?,30?,33-,34+,35+,36+/m0/s1
InChIKeyRFKFYMPEMRXDIU-RDBMYXMDSA-N
MW596.87 g/mol
LogP8.50
Rot. Bonds5

About (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 54613145) has the molecular formula C36H52O5S and a molecular weight of 596.87 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID54613145
Molecular FormulaC36H52O5S
Molecular Weight596.87 g/mol
Exact Mass596.35
IUPAC Name(1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)C1CC[C@@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OS(=O)(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C36H52O5S/c1-23(2)25-15-20-36(31(37)38)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)24-11-9-8-10-12-24/h8-12,25-30H,1,13-22H2,2-7H3,(H,37,38)/t25?,26?,27?,28?,29?,30?,33-,34+,35+,36+/m0/s1
InChIKeyRFKFYMPEMRXDIU-RDBMYXMDSA-N
XLogP8.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 54613145) is (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)C1CC[C@@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OS(=O)(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is RFKFYMPEMRXDIU-RDBMYXMDSA-N. The full InChI is InChI=1S/C36H52O5S/c1-23(2)25-15-20-36(31(37)38)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)24-11-9-8-10-12-24/h8-12,25-30H,1,13-22H2,2-7H3,(H,37,38)/t25?,26?,27?,28?,29?,30?,33-,34+,35+,36+/m0/s1.
What are the key properties of (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 596.87 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aR,5bR,11aR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 54613145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).