(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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

C34H50O7 — CID 138502365

About (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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 138502365) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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: 138502365
• Molecular Formula: C34H50O7
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.36
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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: COC(=O)COC(=O)[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/C34H50O7/c1-29(2)20(27(37)41-19-25(36)40-8)9-11-32(5)24(29)10-12-34(7)26(32)23(35)17-21-22-18-31(4,28(38)39)14-13-30(22,3)15-16-33(21,34)6/h17,20,22,24,26H,9-16,18-19H2,1-8H3,(H,38,39)/t20-,22+,24+,26-,30-,31+,32+,33-,34-/m1/s1
• InChIKey: XPNJMPQOFABBIK-PAAJPQBQSA-N
• XLogP: 6.38
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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 138502365) is (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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 COC(=O)COC(=O)[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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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 XPNJMPQOFABBIK-PAAJPQBQSA-N. The full InChI is InChI=1S/C34H50O7/c1-29(2)20(27(37)41-19-25(36)40-8)9-11-32(5)24(29)10-12-34(7)26(32)23(35)17-21-22-18-31(4,28(38)39)14-13-30(22,3)15-16-33(21,34)6/h17,20,22,24,26H,9-16,18-19H2,1-8H3,(H,38,39)/t20-,22+,24+,26-,30-,31+,32+,33-,34-/m1/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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 570.77 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-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 138502365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).