4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H60N2O3 — CID 146001174

IUPAC4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CC[C@]2(CONCCc3ccccn3)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C44H60N2O3/c1-29(2)33-17-23-44(28-49-46-27-20-32-10-8-9-26-45-32)25-24-42(6)35(38(33)44)15-16-37-41(5)21-18-34(30-11-13-31(14-12-30)39(47)48)40(3,4)36(41)19-22-43(37,42)7/h8-14,18,26,33,35-38,46H,1,15-17,19-25,27-28H2,2-7H3,(H,47,48)/t33?,35?,36?,37?,38?,41-,42+,43+,44+/m0/s1
InChIKeyLIOJONJHSGLRBK-HSWIUFKJSA-N
MW664.98 g/mol
LogP10.19
Rot. Bonds9

About 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 146001174) has the molecular formula C44H60N2O3 and a molecular weight of 664.98 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID146001174
Molecular FormulaC44H60N2O3
Molecular Weight664.98 g/mol
Exact Mass664.46
IUPAC Name4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CC[C@]2(CONCCc3ccccn3)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C44H60N2O3/c1-29(2)33-17-23-44(28-49-46-27-20-32-10-8-9-26-45-32)25-24-42(6)35(38(33)44)15-16-37-41(5)21-18-34(30-11-13-31(14-12-30)39(47)48)40(3,4)36(41)19-22-43(37,42)7/h8-14,18,26,33,35-38,46H,1,15-17,19-25,27-28H2,2-7H3,(H,47,48)/t33?,35?,36?,37?,38?,41-,42+,43+,44+/m0/s1
InChIKeyLIOJONJHSGLRBK-HSWIUFKJSA-N
XLogP10.19
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 146001174) is 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CC[C@]2(CONCCc3ccccn3)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is LIOJONJHSGLRBK-HSWIUFKJSA-N. The full InChI is InChI=1S/C44H60N2O3/c1-29(2)33-17-23-44(28-49-46-27-20-32-10-8-9-26-45-32)25-24-42(6)35(38(33)44)15-16-37-41(5)21-18-34(30-11-13-31(14-12-30)39(47)48)40(3,4)36(41)19-22-43(37,42)7/h8-14,18,26,33,35-38,46H,1,15-17,19-25,27-28H2,2-7H3,(H,47,48)/t33?,35?,36?,37?,38?,41-,42+,43+,44+/m0/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 664.98 g/mol, XLogP of 10.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 146001174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).