(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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

C36H50O9 — CID 154678112

IUPAC(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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
SMILESCO[C@H]1CC[C@@]2(C)C(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
InChIInChI=1S/C36H50O9/c1-20-24(45-30(41)44-20)19-43-29(40)36(7)25-9-12-35(6)27(33(25,4)11-10-26(36)42-8)23(37)17-21-22-18-32(3,28(38)39)14-13-31(22,2)15-16-34(21,35)5/h17,22,25-27H,9-16,18-19H2,1-8H3,(H,38,39)/t22-,25?,26-,27+,31+,32-,33-,34+,35+,36-/m0/s1
InChIKeyGBCJCJQDRHSPQU-USGWFKCSSA-N
MW626.79 g/mol
LogP6.64
Rot. Bonds5

About (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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,9S,10S,12aS,14bR)-10-methoxy-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 154678112) has the molecular formula C36H50O9 and a molecular weight of 626.79 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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,9S,10S,12aS,14bR)-10-methoxy-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 CID154678112
Molecular FormulaC36H50O9
Molecular Weight626.79 g/mol
Exact Mass626.35
IUPAC Name(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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
SMILESCO[C@H]1CC[C@@]2(C)C(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
InChIInChI=1S/C36H50O9/c1-20-24(45-30(41)44-20)19-43-29(40)36(7)25-9-12-35(6)27(33(25,4)11-10-26(36)42-8)23(37)17-21-22-18-32(3,28(38)39)14-13-31(22,2)15-16-34(21,35)5/h17,22,25-27H,9-16,18-19H2,1-8H3,(H,38,39)/t22-,25?,26-,27+,31+,32-,33-,34+,35+,36-/m0/s1
InChIKeyGBCJCJQDRHSPQU-USGWFKCSSA-N
XLogP6.64
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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 with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162719248
(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
(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[(1-methylcyclopropanecarbonyl)amino]-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 155056918
(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155057101
(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
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-acetyloxy-9-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 164725293
(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
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(3-ethoxycarbonylpiperidin-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 174200127
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2R)-2-methoxypropanoyl]oxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725264
2-O-benzyl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[3-(2-methoxyethoxy)propanoyloxy]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725352
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 170452223
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-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 163030196

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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,9S,10S,12aS,14bR)-10-methoxy-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 154678112) is (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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,9S,10S,12aS,14bR)-10-methoxy-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,9S,10S,12aS,14bR)-10-methoxy-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 CO[C@H]1CC[C@@]2(C)C(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,9S,10S,12aS,14bR)-10-methoxy-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 GBCJCJQDRHSPQU-USGWFKCSSA-N. The full InChI is InChI=1S/C36H50O9/c1-20-24(45-30(41)44-20)19-43-29(40)36(7)25-9-12-35(6)27(33(25,4)11-10-26(36)42-8)23(37)17-21-22-18-32(3,28(38)39)14-13-31(22,2)15-16-34(21,35)5/h17,22,25-27H,9-16,18-19H2,1-8H3,(H,38,39)/t22-,25?,26-,27+,31+,32-,33-,34+,35+,36-/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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,9S,10S,12aS,14bR)-10-methoxy-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 626.79 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-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 154678112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).