(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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

C36H51N3O3 — CID 155518439

IUPAC(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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=N/N=C/c1ccccn1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H51N3O3/c1-23(21-38-39-22-24-9-7-8-20-37-24)25-12-17-36(31(41)42)19-18-34(5)26(30(25)36)10-11-28-33(4)15-14-29(40)32(2,3)27(33)13-16-35(28,34)6/h7-9,20-22,25-30,40H,1,10-19H2,2-6H3,(H,41,42)/b38-21+,39-22+/t25-,26+,27-,28+,29-,30+,33-,34+,35+,36-/m0/s1
InChIKeyPTNHZQVZMXKEPA-RULXRPCDSA-N
MW573.82 g/mol
LogP7.57
Rot. Bonds5

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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 155518439) has the molecular formula C36H51N3O3 and a molecular weight of 573.82 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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 CID155518439
Molecular FormulaC36H51N3O3
Molecular Weight573.82 g/mol
Exact Mass573.39
IUPAC Name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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=N/N=C/c1ccccn1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H51N3O3/c1-23(21-38-39-22-24-9-7-8-20-37-24)25-12-17-36(31(41)42)19-18-34(5)26(30(25)36)10-11-28-33(4)15-14-29(40)32(2,3)27(33)13-16-35(28,34)6/h7-9,20-22,25-30,40H,1,10-19H2,2-6H3,(H,41,42)/b38-21+,39-22+/t25-,26+,27-,28+,29-,30+,33-,34+,35+,36-/m0/s1
InChIKeyPTNHZQVZMXKEPA-RULXRPCDSA-N
XLogP7.57
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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 155518439) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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=N/N=C/c1ccccn1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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 PTNHZQVZMXKEPA-RULXRPCDSA-N. The full InChI is InChI=1S/C36H51N3O3/c1-23(21-38-39-22-24-9-7-8-20-37-24)25-12-17-36(31(41)42)19-18-34(5)26(30(25)36)10-11-28-33(4)15-14-29(40)32(2,3)27(33)13-16-35(28,34)6/h7-9,20-22,25-30,40H,1,10-19H2,2-6H3,(H,41,42)/b38-21+,39-22+/t25-,26+,27-,28+,29-,30+,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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 573.82 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]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 155518439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).