16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid

C46H80O3 — CID 91057987

About 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid

16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid (PubChem CID 91057987) has the molecular formula C46H80O3 and a molecular weight of 681.14 g/mol. Its IUPAC name is 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid.

Molecular Properties

• Compound Name: 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid
• PubChem CID: 91057987
• Molecular Formula: C46H80O3
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.61
• IUPAC Name: 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@](O)(CCCCCCCCCCCCCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H80O3/c1-34(2)35-25-28-42(5)30-32-44(7)36(40(35)42)23-24-38-43(6)31-33-46(49,41(3,4)37(43)26-29-45(38,44)8)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-39(47)48/h35-38,40,49H,1,9-33H2,2-8H3,(H,47,48)/t35-,36+,37-,38+,40+,42+,43-,44+,45+,46+/m0/s1
• InChIKey: DSCAPFUCTFESCF-HLKLPPABSA-N
• XLogP: 13.33
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid?

The IUPAC name of 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid (CID 91057987) is 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid.

What is the SMILES notation for 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid?

The canonical SMILES for 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@](O)(CCCCCCCCCCCCCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid?

The InChIKey is DSCAPFUCTFESCF-HLKLPPABSA-N. The full InChI is InChI=1S/C46H80O3/c1-34(2)35-25-28-42(5)30-32-44(7)36(40(35)42)23-24-38-43(6)31-33-46(49,41(3,4)37(43)26-29-45(38,44)8)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-39(47)48/h35-38,40,49H,1,9-33H2,2-8H3,(H,47,48)/t35-,36+,37-,38+,40+,42+,43-,44+,45+,46+/m0/s1.

What are the key properties of 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid?

16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid has a molecular weight of 681.14 g/mol, XLogP of 13.33, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hexadecanoic acid is sourced from PubChem (CID 91057987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).