(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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

C37H51NO7 — CID 155521703

IUPAC(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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)[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)(COC(=O)c6cccc([N+](=O)[O-])c6)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H51NO7/c1-22(2)25-12-17-37(32(41)42)19-18-35(5)26(30(25)37)10-11-28-33(3)15-14-29(39)34(4,27(33)13-16-36(28,35)6)21-45-31(40)23-8-7-9-24(20-23)38(43)44/h7-9,20,25-30,39H,1,10-19,21H2,2-6H3,(H,41,42)/t25-,26+,27+,28+,29-,30+,33-,34-,35+,36+,37-/m0/s1
InChIKeyBVKVCNGWLLENHM-SRGXSZKGSA-N
MW621.82 g/mol
LogP7.83
Rot. Bonds6

About (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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 155521703) has the molecular formula C37H51NO7 and a molecular weight of 621.82 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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 CID155521703
Molecular FormulaC37H51NO7
Molecular Weight621.82 g/mol
Exact Mass621.37
IUPAC Name(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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)[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)(COC(=O)c6cccc([N+](=O)[O-])c6)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H51NO7/c1-22(2)25-12-17-37(32(41)42)19-18-35(5)26(30(25)37)10-11-28-33(3)15-14-29(39)34(4,27(33)13-16-36(28,35)6)21-45-31(40)23-8-7-9-24(20-23)38(43)44/h7-9,20,25-30,39H,1,10-19,21H2,2-6H3,(H,41,42)/t25-,26+,27+,28+,29-,30+,33-,34-,35+,36+,37-/m0/s1
InChIKeyBVKVCNGWLLENHM-SRGXSZKGSA-N
XLogP7.83
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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 155521703) is (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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)[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)(COC(=O)c6cccc([N+](=O)[O-])c6)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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 BVKVCNGWLLENHM-SRGXSZKGSA-N. The full InChI is InChI=1S/C37H51NO7/c1-22(2)25-12-17-37(32(41)42)19-18-35(5)26(30(25)37)10-11-28-33(3)15-14-29(39)34(4,27(33)13-16-36(28,35)6)21-45-31(40)23-8-7-9-24(20-23)38(43)44/h7-9,20,25-30,39H,1,10-19,21H2,2-6H3,(H,41,42)/t25-,26+,27+,28+,29-,30+,33-,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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 621.82 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-8-[(3-nitrobenzoyl)oxymethyl]-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 155521703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).