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

C40H56O10 — CID 164725293

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 164725293) has the molecular formula C40H56O10 and a molecular weight of 696.88 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 164725293
• Molecular Formula: C40H56O10
• Molecular Weight: 696.88 g/mol
• Exact Mass: 696.39
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC(=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(C)(C)C
• InChI: InChI=1S/C40H56O10/c1-22(41)48-28-12-13-37(7)27(40(28,10)32(45)47-21-26-30(34(2,3)4)50-33(46)49-26)11-14-39(9)29(37)25(42)19-23-24-20-36(6,31(43)44)16-15-35(24,5)17-18-38(23,39)8/h19,24,27-29H,11-18,20-21H2,1-10H3,(H,43,44)/t24-,27+,28-,29+,35+,36-,37-,38+,39+,40-/m0/s1
• InChIKey: ZEVHLHXMXZSTLE-HRMIHNAESA-N
• XLogP: 7.55
• TPSA: 150.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.88
LogP ≤ 5	7.55
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)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 164725293) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC(=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(C)(C)C.

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

The InChIKey is ZEVHLHXMXZSTLE-HRMIHNAESA-N. The full InChI is InChI=1S/C40H56O10/c1-22(41)48-28-12-13-37(7)27(40(28,10)32(45)47-21-26-30(34(2,3)4)50-33(46)49-26)11-14-39(9)29(37)25(42)19-23-24-20-36(6,31(43)44)16-15-35(24,5)17-18-38(23,39)8/h19,24,27-29H,11-18,20-21H2,1-10H3,(H,43,44)/t24-,27+,28-,29+,35+,36-,37-,38+,39+,40-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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 696.88 g/mol, XLogP of 7.55, 5 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)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-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 164725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).