2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid

C40H55NO5 — CID 11599841

IUPAC2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CNC(=O)c6ccccc6C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C40H55NO5/c1-25(42)46-32-16-17-38(6)30(35(32,2)3)15-18-40(8)31(38)14-13-28-29-23-36(4,19-20-37(29,5)21-22-39(28,40)7)24-41-33(43)26-11-9-10-12-27(26)34(44)45/h9-14,30-32H,15-24H2,1-8H3,(H,41,43)(H,44,45)/t30-,31+,32-,36-,37+,38-,39+,40+/m0/s1
InChIKeyGLGPOOGKUYAEFI-PAGWPSPHSA-N
MW629.88 g/mol
LogP8.77
Rot. Bonds5

About 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid

2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 11599841) has the molecular formula C40H55NO5 and a molecular weight of 629.88 g/mol. Its IUPAC name is 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
PubChem CID11599841
Molecular FormulaC40H55NO5
Molecular Weight629.88 g/mol
Exact Mass629.41
IUPAC Name2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CNC(=O)c6ccccc6C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C40H55NO5/c1-25(42)46-32-16-17-38(6)30(35(32,2)3)15-18-40(8)31(38)14-13-28-29-23-36(4,19-20-37(29,5)21-22-39(28,40)7)24-41-33(43)26-11-9-10-12-27(26)34(44)45/h9-14,30-32H,15-24H2,1-8H3,(H,41,43)(H,44,45)/t30-,31+,32-,36-,37+,38-,39+,40+/m0/s1
InChIKeyGLGPOOGKUYAEFI-PAGWPSPHSA-N
XLogP8.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 10008540
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
CID 10009439
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxycyclopentene-1-carbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]cyclopentene-1-carboxylic acid
CID 11600134
[(2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95370762
[(2R,4R,4aR,6aS,6aS,6bR,8aR,10R,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95796275
tert-butyl N-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl]carbamate
CID 11512957
(4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162908667
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 131751692
(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine
CID 11669325
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71355895
methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate
CID 124542524

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid (CID 11599841) is 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CNC(=O)c6ccccc6C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is GLGPOOGKUYAEFI-PAGWPSPHSA-N. The full InChI is InChI=1S/C40H55NO5/c1-25(42)46-32-16-17-38(6)30(35(32,2)3)15-18-40(8)31(38)14-13-28-29-23-36(4,19-20-37(29,5)21-22-39(28,40)7)24-41-33(43)26-11-9-10-12-27(26)34(44)45/h9-14,30-32H,15-24H2,1-8H3,(H,41,43)(H,44,45)/t30-,31+,32-,36-,37+,38-,39+,40+/m0/s1.
What are the key properties of 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 629.88 g/mol, XLogP of 8.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 11599841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).