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

C42H59NO10 — CID 174202845

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpyrrolidin-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-ethoxycarbonylpyrrolidin-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 174202845) has the molecular formula C42H59NO10 and a molecular weight of 737.93 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpyrrolidin-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-ethoxycarbonylpyrrolidin-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: 174202845
• Molecular Formula: C42H59NO10
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.41
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpyrrolidin-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)C1CCN([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/C42H59NO10/c1-9-50-33(45)25-12-19-43(22-25)31-11-13-39(5)30(42(31,8)35(48)51-23-29-24(2)52-36(49)53-29)10-14-41(7)32(39)28(44)20-26-27-21-38(4,34(46)47)16-15-37(27,3)17-18-40(26,41)6/h20,25,27,30-32H,9-19,21-23H2,1-8H3,(H,46,47)/t25?,27-,30+,31-,32+,37+,38-,39-,40+,41+,42-/m0/s1
• InChIKey: VQSSZYMPDORUPU-REYFBOSFSA-N
• XLogP: 6.88
• TPSA: 153.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	6.88
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-ethoxycarbonylpyrrolidin-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-ethoxycarbonylpyrrolidin-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 174202845) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpyrrolidin-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-ethoxycarbonylpyrrolidin-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-ethoxycarbonylpyrrolidin-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)C1CCN([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-ethoxycarbonylpyrrolidin-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 VQSSZYMPDORUPU-REYFBOSFSA-N. The full InChI is InChI=1S/C42H59NO10/c1-9-50-33(45)25-12-19-43(22-25)31-11-13-39(5)30(42(31,8)35(48)51-23-29-24(2)52-36(49)53-29)10-14-41(7)32(39)28(44)20-26-27-21-38(4,34(46)47)16-15-37(27,3)17-18-40(26,41)6/h20,25,27,30-32H,9-19,21-23H2,1-8H3,(H,46,47)/t25?,27-,30+,31-,32+,37+,38-,39-,40+,41+,42-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpyrrolidin-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-ethoxycarbonylpyrrolidin-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 737.93 g/mol, XLogP of 6.88, 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-ethoxycarbonylpyrrolidin-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 174202845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).