(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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

C45H66O14 — CID 154678061

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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 154678061) has the molecular formula C45H66O14 and a molecular weight of 831.01 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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: 154678061
• Molecular Formula: C45H66O14
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.45
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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: COCCOCCOCCOCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C45H66O14/c1-28-32(58-39(51)57-28)27-56-38(50)45(7)33-9-13-44(6)36(31(46)25-29-30-26-41(3,37(48)49)15-14-40(30,2)16-17-43(29,44)5)42(33,4)12-10-34(45)59-35(47)11-18-53-21-22-55-24-23-54-20-19-52-8/h25,30,33-34,36H,9-24,26-27H2,1-8H3,(H,48,49)/t30-,33+,34-,36+,40+,41-,42-,43+,44+,45-/m0/s1
• InChIKey: XUXUQNCIBMCXMD-VWOBJMBDSA-N
• XLogP: 6.63
• TPSA: 187.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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 154678061) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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 COCCOCCOCCOCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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 XUXUQNCIBMCXMD-VWOBJMBDSA-N. The full InChI is InChI=1S/C45H66O14/c1-28-32(58-39(51)57-28)27-56-38(50)45(7)33-9-13-44(6)36(31(46)25-29-30-26-41(3,37(48)49)15-14-40(30,2)16-17-43(29,44)5)42(33,4)12-10-34(45)59-35(47)11-18-53-21-22-55-24-23-54-20-19-52-8/h25,30,33-34,36H,9-24,26-27H2,1-8H3,(H,48,49)/t30-,33+,34-,36+,40+,41-,42-,43+,44+,45-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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 831.01 g/mol, XLogP of 6.63, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyloxy]-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 154678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).