(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C37H58O8 — CID 154634573

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 154634573) has the molecular formula C37H58O8 and a molecular weight of 630.86 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 154634573
• Molecular Formula: C37H58O8
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.41
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: COCCOC(=O)COCCO[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C37H58O8/c1-32(2)27-9-12-37(7)30(35(27,5)11-10-28(32)44-20-18-43-23-29(39)45-19-17-42-8)26(38)21-24-25-22-34(4,31(40)41)14-13-33(25,3)15-16-36(24,37)6/h21,25,27-28,30H,9-20,22-23H2,1-8H3,(H,40,41)/t25-,27-,28-,30+,33+,34-,35-,36+,37+/m0/s1
• InChIKey: LKGKHGDOJLWTOL-BPQKBEMSSA-N
• XLogP: 6.64
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 154634573) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is COCCOC(=O)COCCO[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The InChIKey is LKGKHGDOJLWTOL-BPQKBEMSSA-N. The full InChI is InChI=1S/C37H58O8/c1-32(2)27-9-12-37(7)30(35(27,5)11-10-28(32)44-20-18-43-23-29(39)45-19-17-42-8)26(38)21-24-25-22-34(4,31(40)41)14-13-33(25,3)15-16-36(24,37)6/h21,25,27-28,30H,9-20,22-23H2,1-8H3,(H,40,41)/t25-,27-,28-,30+,33+,34-,35-,36+,37+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 630.86 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[2-(2-methoxyethoxy)-2-oxoethoxy]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 154634573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).