(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C38H52O10 — CID 162719248

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 162719248) has the molecular formula C38H52O10 and a molecular weight of 668.82 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-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,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 162719248
• Molecular Formula: C38H52O10
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.36
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C38H52O10/c1-9-28(40)48-27-11-12-35(5)26(38(27,8)31(43)45-20-25-21(2)46-32(44)47-25)10-13-37(7)29(35)24(39)18-22-23-19-34(4,30(41)42)15-14-33(23,3)16-17-36(22,37)6/h18,23,26-27,29H,9-17,19-20H2,1-8H3,(H,41,42)/t23-,26+,27-,29+,33+,34-,35-,36+,37+,38-/m0/s1
• InChIKey: SBOPXSJATJQOOC-DFSFSSLLSA-N
• XLogP: 6.95
• TPSA: 150.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-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,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 162719248) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-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,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-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,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The InChIKey is SBOPXSJATJQOOC-DFSFSSLLSA-N. The full InChI is InChI=1S/C38H52O10/c1-9-28(40)48-27-11-12-35(5)26(38(27,8)31(43)45-20-25-21(2)46-32(44)47-25)10-13-37(7)29(35)24(39)18-22-23-19-34(4,30(41)42)15-14-33(23,3)16-17-36(22,37)6/h18,23,26-27,29H,9-17,19-20H2,1-8H3,(H,41,42)/t23-,26+,27-,29+,33+,34-,35-,36+,37+,38-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 668.82 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 162719248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).