[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate

C40H60O4 — CID 163028337

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate (PubChem CID 163028337) has the molecular formula C40H60O4 and a molecular weight of 604.92 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate
• PubChem CID: 163028337
• Molecular Formula: C40H60O4
• Molecular Weight: 604.92 g/mol
• Exact Mass: 604.45
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate
• SMILES: C=C/C(O)=C\C=C(C)\C=C/C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C40H60O4/c1-10-28(42)13-11-27(4)12-16-34(43)44-33-19-20-37(7)31(36(33,5)6)18-21-39(9)32(37)15-14-30-35-29(26(2)3)17-22-40(35,25-41)24-23-38(30,39)8/h10-13,16,29-33,35,41-42H,1-2,14-15,17-25H2,3-9H3/b16-12-,27-11+,28-13+/t29-,30+,31-,32+,33-,35+,37-,38+,39+,40+/m0/s1
• InChIKey: KIGXWSPZHNNLTH-AEFUXCPASA-N
• XLogP: 9.68
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.92
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate (CID 163028337) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate is C=C/C(O)=C\C=C(C)\C=C/C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate?

The InChIKey is KIGXWSPZHNNLTH-AEFUXCPASA-N. The full InChI is InChI=1S/C40H60O4/c1-10-28(42)13-11-27(4)12-16-34(43)44-33-19-20-37(7)31(36(33,5)6)18-21-39(9)32(37)15-14-30-35-29(26(2)3)17-22-40(35,25-41)24-23-38(30,39)8/h10-13,16,29-33,35,41-42H,1-2,14-15,17-25H2,3-9H3/b16-12-,27-11+,28-13+/t29-,30+,31-,32+,33-,35+,37-,38+,39+,40+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate has a molecular weight of 604.92 g/mol, XLogP of 9.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (2Z,4E,6E)-7-hydroxy-4-methylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 163028337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).