(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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

C40H56O6 — CID 71592555

About (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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 71592555) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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: 71592555
• Molecular Formula: C40H56O6
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.41
• IUPAC Name: (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)Cc6cccc(CC(=O)O)c6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C40H56O6/c1-24(2)27-13-18-40(35(44)45)20-19-38(6)28(34(27)40)11-12-30-37(5)16-15-31(36(3,4)29(37)14-17-39(30,38)7)46-33(43)23-26-10-8-9-25(21-26)22-32(41)42/h8-10,21,27-31,34H,1,11-20,22-23H2,2-7H3,(H,41,42)(H,44,45)/t27?,28?,29?,30?,31-,34?,37-,38+,39+,40-/m0/s1
• InChIKey: NQEGYTVEQOAXEP-LEUHTEDHSA-N
• XLogP: 8.51
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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 71592555) is (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)Cc6cccc(CC(=O)O)c6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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 NQEGYTVEQOAXEP-LEUHTEDHSA-N. The full InChI is InChI=1S/C40H56O6/c1-24(2)27-13-18-40(35(44)45)20-19-38(6)28(34(27)40)11-12-30-37(5)16-15-31(36(3,4)29(37)14-17-39(30,38)7)46-33(43)23-26-10-8-9-25(21-26)22-32(41)42/h8-10,21,27-31,34H,1,11-20,22-23H2,2-7H3,(H,41,42)(H,44,45)/t27?,28?,29?,30?,31-,34?,37-,38+,39+,40-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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 632.88 g/mol, XLogP of 8.51, 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,9S,11aR)-9-[2-[3-(carboxymethyl)phenyl]acetyl]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 71592555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).