(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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

C41H65NO7 — CID 154634546

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 154634546) has the molecular formula C41H65NO7 and a molecular weight of 683.97 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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: 154634546
• Molecular Formula: C41H65NO7
• Molecular Weight: 683.97 g/mol
• Exact Mass: 683.48
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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: CCOC(=O)C1CCN(CC(O)CO[C@H]2CC[C@]3(C)[C@H]4C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1
• InChI: InChI=1S/C41H65NO7/c1-9-48-34(45)26-12-20-42(21-13-26)24-27(43)25-49-32-11-14-39(6)31(36(32,2)3)10-15-41(8)33(39)30(44)22-28-29-23-38(5,35(46)47)17-16-37(29,4)18-19-40(28,41)7/h22,26-27,29,31-33,43H,9-21,23-25H2,1-8H3,(H,46,47)/t27?,29-,31-,32-,33+,37+,38-,39-,40+,41+/m0/s1
• InChIKey: HVSBKOHNVBNJKM-METQHCAYSA-N
• XLogP: 7.07
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.97
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 154634546) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 CCOC(=O)C1CCN(CC(O)CO[C@H]2CC[C@]3(C)[C@H]4C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 HVSBKOHNVBNJKM-METQHCAYSA-N. The full InChI is InChI=1S/C41H65NO7/c1-9-48-34(45)26-12-20-42(21-13-26)24-27(43)25-49-32-11-14-39(6)31(36(32,2)3)10-15-41(8)33(39)30(44)22-28-29-23-38(5,35(46)47)17-16-37(29,4)18-19-40(28,41)7/h22,26-27,29,31-33,43H,9-21,23-25H2,1-8H3,(H,46,47)/t27?,29-,31-,32-,33+,37+,38-,39-,40+,41+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 683.97 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[3-(4-ethoxycarbonylpiperidin-1-yl)-2-hydroxypropoxy]-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 154634546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).