(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C40H59NO9 — CID 155047213

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCCCO[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)NC(=O)OCc1oc(=O)oc1C(C)C
InChIInChI=1S/C40H59NO9/c1-10-19-47-29-12-13-37(6)28(40(29,9)41-33(45)48-22-27-30(23(2)3)50-34(46)49-27)11-14-39(8)31(37)26(42)20-24-25-21-36(5,32(43)44)16-15-35(25,4)17-18-38(24,39)7/h20,23,25,28-29,31H,10-19,21-22H2,1-9H3,(H,41,45)(H,43,44)/t25-,28+,29-,31+,35+,36-,37-,38+,39+,40-/m0/s1
InChIKeyXBMKBGQTMGSWGH-KNNINLFCSA-N
MW697.91 g/mol
LogP8.18
Rot. Bonds8

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 155047213) has the molecular formula C40H59NO9 and a molecular weight of 697.91 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID155047213
Molecular FormulaC40H59NO9
Molecular Weight697.91 g/mol
Exact Mass697.42
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCCCO[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)NC(=O)OCc1oc(=O)oc1C(C)C
InChIInChI=1S/C40H59NO9/c1-10-19-47-29-12-13-37(6)28(40(29,9)41-33(45)48-22-27-30(23(2)3)50-34(46)49-27)11-14-39(8)31(37)26(42)20-24-25-21-36(5,32(43)44)16-15-35(25,4)17-18-38(24,39)7/h20,23,25,28-29,31H,10-19,21-22H2,1-9H3,(H,41,45)(H,43,44)/t25-,28+,29-,31+,35+,36-,37-,38+,39+,40-/m0/s1
InChIKeyXBMKBGQTMGSWGH-KNNINLFCSA-N
XLogP8.18
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155057130
benzhydryl (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)methoxycarbonylamino]-13-oxo-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 164725323
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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 162719212
(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,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
(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
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 154678067
(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-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,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
2-O-benzhydryl 9-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2-methoxyacetyl)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 164725298
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one
CID 165079967

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 155047213) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CCCO[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)NC(=O)OCc1oc(=O)oc1C(C)C.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is XBMKBGQTMGSWGH-KNNINLFCSA-N. The full InChI is InChI=1S/C40H59NO9/c1-10-19-47-29-12-13-37(6)28(40(29,9)41-33(45)48-22-27-30(23(2)3)50-34(46)49-27)11-14-39(8)31(37)26(42)20-24-25-21-36(5,32(43)44)16-15-35(25,4)17-18-38(24,39)7/h20,23,25,28-29,31H,10-19,21-22H2,1-9H3,(H,41,45)(H,43,44)/t25-,28+,29-,31+,35+,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-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)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 697.91 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 155047213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).