(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C37H54N2O5S — CID 118719568

IUPAC(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\NS(=O)(=O)c6ccc(C)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H54N2O5S/c1-23(2)26-14-19-37(32(41)42)21-20-35(6)27(31(26)37)12-13-29-33(4)17-16-30(34(5,22-40)28(33)15-18-36(29,35)7)38-39-45(43,44)25-10-8-24(3)9-11-25/h8-11,26-29,31,39-40H,1,12-22H2,2-7H3,(H,41,42)/b38-30+/t26-,27+,28+,29+,31+,33-,34-,35+,36+,37-/m0/s1
InChIKeyHSUCQOONLFDNFJ-JJTMHWICSA-N
MW638.92 g/mol
LogP7.34
Rot. Bonds6

About (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 118719568) has the molecular formula C37H54N2O5S and a molecular weight of 638.92 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID118719568
Molecular FormulaC37H54N2O5S
Molecular Weight638.92 g/mol
Exact Mass638.38
IUPAC Name(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\NS(=O)(=O)c6ccc(C)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H54N2O5S/c1-23(2)26-14-19-37(32(41)42)21-20-35(6)27(31(26)37)12-13-29-33(4)17-16-30(34(5,22-40)28(33)15-18-36(29,35)7)38-39-45(43,44)25-10-8-24(3)9-11-25/h8-11,26-29,31,39-40H,1,12-22H2,2-7H3,(H,41,42)/b38-30+/t26-,27+,28+,29+,31+,33-,34-,35+,36+,37-/m0/s1
InChIKeyHSUCQOONLFDNFJ-JJTMHWICSA-N
XLogP7.34
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.92
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 118719568) is (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\NS(=O)(=O)c6ccc(C)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is HSUCQOONLFDNFJ-JJTMHWICSA-N. The full InChI is InChI=1S/C37H54N2O5S/c1-23(2)26-14-19-37(32(41)42)21-20-35(6)27(31(26)37)12-13-29-33(4)17-16-30(34(5,22-40)28(33)15-18-36(29,35)7)38-39-45(43,44)25-10-8-24(3)9-11-25/h8-11,26-29,31,39-40H,1,12-22H2,2-7H3,(H,41,42)/b38-30+/t26-,27+,28+,29+,31+,33-,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 638.92 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 118719568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).