(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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

C50H78O4 — CID 44583028

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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 44583028) has the molecular formula C50H78O4 and a molecular weight of 743.17 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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: 44583028
• Molecular Formula: C50H78O4
• Molecular Weight: 743.17 g/mol
• Exact Mass: 742.59
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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
• SMILES: 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](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-43(51)54-42-31-32-47(6)40(46(42,4)5)30-33-49(8)41(47)28-27-39-44-38(37(2)3)29-34-50(44,45(52)53)36-35-48(39,49)7/h13-14,16-17,19-20,22-23,38-42,44H,2,9-12,15,18,21,24-36H2,1,3-8H3,(H,52,53)/b14-13-,17-16-,20-19-,23-22-/t38-,39+,40-,41+,42-,44+,47-,48+,49+,50-/m0/s1
• InChIKey: FDNJWNBFNJBYLL-MLXLKORNSA-N
• XLogP: 13.79
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.17
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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 44583028) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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 FDNJWNBFNJBYLL-MLXLKORNSA-N. The full InChI is InChI=1S/C50H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-43(51)54-42-31-32-47(6)40(46(42,4)5)30-33-49(8)41(47)28-27-39-44-38(37(2)3)29-34-50(44,45(52)53)36-35-48(39,49)7/h13-14,16-17,19-20,22-23,38-42,44H,2,9-12,15,18,21,24-36H2,1,3-8H3,(H,52,53)/b14-13-,17-16-,20-19-,23-22-/t38-,39+,40-,41+,42-,44+,47-,48+,49+,50-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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 743.17 g/mol, XLogP of 13.79, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-5a,5b,8,8,11a-pentamethyl-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 44583028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).