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

C40H54N2O8 — CID 155047228

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 155047228) has the molecular formula C40H54N2O8 and a molecular weight of 690.88 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 155047228
• Molecular Formula: C40H54N2O8
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.39
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CCc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](n2cc(C)cn2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C40H54N2O8/c1-9-27-28(50-34(47)49-27)22-48-33(46)40(8)29-10-13-39(7)31(37(29,5)12-11-30(40)42-21-23(2)20-41-42)26(43)18-24-25-19-36(4,32(44)45)15-14-35(25,3)16-17-38(24,39)6/h18,20-21,25,29-31H,9-17,19,22H2,1-8H3,(H,44,45)/t25-,29+,30-,31+,35+,36-,37-,38+,39+,40-/m0/s1
• InChIKey: OYGFBUWBSRCVOD-IDULRHOGSA-N
• XLogP: 7.63
• TPSA: 141.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	7.63
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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 155047228) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CCc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](n2cc(C)cn2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.

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

The InChIKey is OYGFBUWBSRCVOD-IDULRHOGSA-N. The full InChI is InChI=1S/C40H54N2O8/c1-9-27-28(50-34(47)49-27)22-48-33(46)40(8)29-10-13-39(7)31(37(29,5)12-11-30(40)42-21-23(2)20-41-42)26(43)18-24-25-19-36(4,32(44)45)15-14-35(25,3)16-17-38(24,39)6/h18,20-21,25,29-31H,9-17,19,22H2,1-8H3,(H,44,45)/t25-,29+,30-,31+,35+,36-,37-,38+,39+,40-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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 690.88 g/mol, XLogP of 7.63, 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)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-10-(4-methylpyrazol-1-yl)-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 155047228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).