2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid

C31H44O5 — CID 175247768

About 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid

2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid (PubChem CID 175247768) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid
• PubChem CID: 175247768
• Molecular Formula: C31H44O5
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.32
• IUPAC Name: 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C=O)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C31H44O5/c1-18-9-12-31(16-24(34)35)14-13-29(5)20(25(31)19(18)2)7-8-23-27(3)15-21(33)26(36)28(4,17-32)22(27)10-11-30(23,29)6/h7,17-19,22-23,25H,8-16H2,1-6H3,(H,34,35)/t18-,19+,22-,23-,25+,27+,28?,29-,30-,31-/m1/s1
• InChIKey: RTSSPPAQQSXXJG-WKWHSILHSA-N
• XLogP: 6.05
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid?

The IUPAC name of 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid (CID 175247768) is 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid.

What is the SMILES notation for 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid?

The canonical SMILES for 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid is C[C@H]1[C@H](C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C=O)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid?

The InChIKey is RTSSPPAQQSXXJG-WKWHSILHSA-N. The full InChI is InChI=1S/C31H44O5/c1-18-9-12-31(16-24(34)35)14-13-29(5)20(25(31)19(18)2)7-8-23-27(3)15-21(33)26(36)28(4,17-32)22(27)10-11-30(23,29)6/h7,17-19,22-23,25H,8-16H2,1-6H3,(H,34,35)/t18-,19+,22-,23-,25+,27+,28?,29-,30-,31-/m1/s1.

What are the key properties of 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid?

2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid has a molecular weight of 496.69 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid is sourced from PubChem (CID 175247768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).