(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C42H70O4 — CID 11050512

About (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 11050512) has the molecular formula C42H70O4 and a molecular weight of 639.02 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 11050512
• Molecular Formula: C42H70O4
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.53
• IUPAC Name: (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5C(C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C42H70O4/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-39(6)32(38(34,4)5)22-25-41(8)33(39)20-19-31-36-30(3)29(2)21-26-42(36,37(44)45)28-27-40(31,41)7/h19,29-30,32-34,36H,9-18,20-28H2,1-8H3,(H,44,45)/t29-,30?,32+,33-,34+,36-,39+,40-,41-,42+/m1/s1
• InChIKey: FPMSVTAVNLMZAP-QKDIRJHRSA-N
• XLogP: 11.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.02
LogP ≤ 5	11.56
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 (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 11050512) is (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

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

What is the InChIKey of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is FPMSVTAVNLMZAP-QKDIRJHRSA-N. The full InChI is InChI=1S/C42H70O4/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-39(6)32(38(34,4)5)22-25-41(8)33(39)20-19-31-36-30(3)29(2)21-26-42(36,37(44)45)28-27-40(31,41)7/h19,29-30,32-34,36H,9-18,20-28H2,1-8H3,(H,44,45)/t29-,30?,32+,33-,34+,36-,39+,40-,41-,42+/m1/s1.

What are the key properties of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 639.02 g/mol, XLogP of 11.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-dodecanoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 11050512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).