(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3R)-3-acetylpyrrolidin-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

C41H57NO9 — CID 174159083

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3R)-3-acetylpyrrolidin-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-[(3R)-3-acetylpyrrolidin-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 174159083) has the molecular formula C41H57NO9 and a molecular weight of 707.90 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3R)-3-acetylpyrrolidin-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-[(3R)-3-acetylpyrrolidin-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: 174159083
• Molecular Formula: C41H57NO9
• Molecular Weight: 707.90 g/mol
• Exact Mass: 707.40
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3R)-3-acetylpyrrolidin-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: CC(=O)[C@@H]1CCN([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/C41H57NO9/c1-23(43)25-11-18-42(21-25)31-10-12-38(5)30(41(31,8)34(47)49-22-29-24(2)50-35(48)51-29)9-13-40(7)32(38)28(44)19-26-27-20-37(4,33(45)46)15-14-36(27,3)16-17-39(26,40)6/h19,25,27,30-32H,9-18,20-22H2,1-8H3,(H,45,46)/t25-,27+,30-,31+,32-,36-,37+,38+,39-,40-,41+/m1/s1
• InChIKey: NFRJRCNRPYZPJB-GZAVNUTDSA-N
• XLogP: 6.91
• TPSA: 144.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.90
LogP ≤ 5	6.91
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-[(3R)-3-acetylpyrrolidin-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-[(3R)-3-acetylpyrrolidin-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 174159083) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3R)-3-acetylpyrrolidin-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-[(3R)-3-acetylpyrrolidin-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-[(3R)-3-acetylpyrrolidin-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 CC(=O)[C@@H]1CCN([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-[(3R)-3-acetylpyrrolidin-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 NFRJRCNRPYZPJB-GZAVNUTDSA-N. The full InChI is InChI=1S/C41H57NO9/c1-23(43)25-11-18-42(21-25)31-10-12-38(5)30(41(31,8)34(47)49-22-29-24(2)50-35(48)51-29)9-13-40(7)32(38)28(44)19-26-27-20-37(4,33(45)46)15-14-36(27,3)16-17-39(26,40)6/h19,25,27,30-32H,9-18,20-22H2,1-8H3,(H,45,46)/t25-,27+,30-,31+,32-,36-,37+,38+,39-,40-,41+/m1/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3R)-3-acetylpyrrolidin-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-[(3R)-3-acetylpyrrolidin-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 707.90 g/mol, XLogP of 6.91, 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)-10-[(3R)-3-acetylpyrrolidin-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 174159083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).