(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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

C37H52O10 — CID 164725409

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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 164725409) has the molecular formula C37H52O10 and a molecular weight of 656.81 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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: 164725409
• Molecular Formula: C37H52O10
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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: CC1(C)[C@@H](OCC(=O)OCc2oc(=O)oc2CO)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C37H52O10/c1-32(2)26-8-11-37(7)29(23(39)16-21-22-17-34(4,30(41)42)13-12-33(22,3)14-15-36(21,37)6)35(26,5)10-9-27(32)44-20-28(40)45-19-25-24(18-38)46-31(43)47-25/h16,22,26-27,29,38H,8-15,17-20H2,1-7H3,(H,41,42)/t22-,26-,27-,29+,33+,34-,35-,36+,37+/m0/s1
• InChIKey: BOIVJURIPDDOFN-IUXXZVLHSA-N
• XLogP: 6.22
• TPSA: 153.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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 164725409) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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 CC1(C)[C@@H](OCC(=O)OCc2oc(=O)oc2CO)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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 BOIVJURIPDDOFN-IUXXZVLHSA-N. The full InChI is InChI=1S/C37H52O10/c1-32(2)26-8-11-37(7)29(23(39)16-21-22-17-34(4,30(41)42)13-12-33(22,3)14-15-36(21,37)6)35(26,5)10-9-27(32)44-20-28(40)45-19-25-24(18-38)46-31(43)47-25/h16,22,26-27,29,38H,8-15,17-20H2,1-7H3,(H,41,42)/t22-,26-,27-,29+,33+,34-,35-,36+,37+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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 656.81 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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 164725409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).