5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid

C48H56O12 — CID 11629265

IUPAC5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid
SMILESCC1(C)[C@@H](OC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(COC(=O)c6cc(C(=O)O)cc(C(=O)O)c6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C48H56O12/c1-43(2)34-10-13-48(7)35(46(34,5)12-11-36(43)60-42(58)31-22-28(39(53)54)19-29(23-31)40(55)56)9-8-32-33-24-44(3,14-15-45(33,4)16-17-47(32,48)6)25-59-41(57)30-20-26(37(49)50)18-27(21-30)38(51)52/h8-9,18-23,34-36H,10-17,24-25H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/t34-,35+,36-,44-,45+,46-,47+,48+/m0/s1
InChIKeyNXQVHYZLOKQRRR-QBOBDVHYSA-N
MW824.96 g/mol
LogP9.58
Rot. Bonds9

About 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid

5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid (PubChem CID 11629265) has the molecular formula C48H56O12 and a molecular weight of 824.96 g/mol. Its IUPAC name is 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid
PubChem CID11629265
Molecular FormulaC48H56O12
Molecular Weight824.96 g/mol
Exact Mass824.38
IUPAC Name5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid
SMILESCC1(C)[C@@H](OC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(COC(=O)c6cc(C(=O)O)cc(C(=O)O)c6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C48H56O12/c1-43(2)34-10-13-48(7)35(46(34,5)12-11-36(43)60-42(58)31-22-28(39(53)54)19-29(23-31)40(55)56)9-8-32-33-24-44(3,14-15-45(33,4)16-17-47(32,48)6)25-59-41(57)30-20-26(37(49)50)18-27(21-30)38(51)52/h8-9,18-23,34-36H,10-17,24-25H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/t34-,35+,36-,44-,45+,46-,47+,48+/m0/s1
InChIKeyNXQVHYZLOKQRRR-QBOBDVHYSA-N
XLogP9.58
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

[(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
[(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
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
[(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
(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
4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid
CID 172676699
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid (CID 11629265) is 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid is CC1(C)[C@@H](OC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(COC(=O)c6cc(C(=O)O)cc(C(=O)O)c6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid?
The InChIKey is NXQVHYZLOKQRRR-QBOBDVHYSA-N. The full InChI is InChI=1S/C48H56O12/c1-43(2)34-10-13-48(7)35(46(34,5)12-11-36(43)60-42(58)31-22-28(39(53)54)19-29(23-31)40(55)56)9-8-32-33-24-44(3,14-15-45(33,4)16-17-47(32,48)6)25-59-41(57)30-20-26(37(49)50)18-27(21-30)38(51)52/h8-9,18-23,34-36H,10-17,24-25H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/t34-,35+,36-,44-,45+,46-,47+,48+/m0/s1.
What are the key properties of 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid?
5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid has a molecular weight of 824.96 g/mol, XLogP of 9.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)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]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 11629265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).