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

C43H61NO10 — CID 174200127

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 174200127) has the molecular formula C43H61NO10 and a molecular weight of 751.96 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 174200127
• Molecular Formula: C43H61NO10
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.43
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CCOC(=O)C1CCCN([C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@]2(C)C(=O)OCc2oc(=O)oc2C)C1
• InChI: InChI=1S/C43H61NO10/c1-9-51-34(46)26-11-10-20-44(23-26)32-13-14-40(5)31(43(32,8)36(49)52-24-30-25(2)53-37(50)54-30)12-15-42(7)33(40)29(45)21-27-28-22-39(4,35(47)48)17-16-38(28,3)18-19-41(27,42)6/h21,26,28,31-33H,9-20,22-24H2,1-8H3,(H,47,48)/t26?,28-,31+,32-,33+,38+,39-,40-,41+,42+,43-/m0/s1
• InChIKey: CXIPXXNYWBVOMB-KFBYTELQSA-N
• XLogP: 7.27
• TPSA: 153.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 174200127) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CCOC(=O)C1CCCN([C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@]2(C)C(=O)OCc2oc(=O)oc2C)C1.

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

The InChIKey is CXIPXXNYWBVOMB-KFBYTELQSA-N. The full InChI is InChI=1S/C43H61NO10/c1-9-51-34(46)26-11-10-20-44(23-26)32-13-14-40(5)31(43(32,8)36(49)52-24-30-25(2)53-37(50)54-30)12-15-42(7)33(40)29(45)21-27-28-22-39(4,35(47)48)17-16-38(28,3)18-19-41(27,42)6/h21,26,28,31-33H,9-20,22-24H2,1-8H3,(H,47,48)/t26?,28-,31+,32-,33+,38+,39-,40-,41+,42+,43-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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 751.96 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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 174200127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).