2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid

C30H33NO11 — CID 155230002

IUPAC2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2O)-c2cccc4c2[C@@H](C3)N(C)CC4)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C30H33NO11/c1-31-9-8-14-4-3-5-16-25(14)20(31)10-15-6-7-21(27(38)26(15)16)41-30-19(13-24(36)37)17(11-22(32)33)18(12-23(34)35)28(42-30)29(39)40-2/h3-7,17-20,28,30,38H,8-13H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)/t17-,18-,19+,20+,28-,30+/m0/s1
InChIKeyNOXUYWRFFBWRMN-RTAPHMFESA-N
MW583.59 g/mol
LogP2.69
Rot. Bonds9

About 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid

2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 155230002) has the molecular formula C30H33NO11 and a molecular weight of 583.59 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
PubChem CID155230002
Molecular FormulaC30H33NO11
Molecular Weight583.59 g/mol
Exact Mass583.21
IUPAC Name2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2O)-c2cccc4c2[C@@H](C3)N(C)CC4)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C30H33NO11/c1-31-9-8-14-4-3-5-16-25(14)20(31)10-15-6-7-21(27(38)26(15)16)41-30-19(13-24(36)37)17(11-22(32)33)18(12-23(34)35)28(42-30)29(39)40-2/h3-7,17-20,28,30,38H,8-13H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)/t17-,18-,19+,20+,28-,30+/m0/s1
InChIKeyNOXUYWRFFBWRMN-RTAPHMFESA-N
XLogP2.69
TPSA180.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58586554
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
CID 121437272
bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
CID 3046132
sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride
CID 174625151
tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
CID 20843067
(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride
CID 6604693
2-[(2S,3R,4S,5S,6S)-2-[[(4aR,10aR)-6-acetyloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 155229982
[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
CID 92846825
(6aR)-10-ethyl-11-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 10637496
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate
CID 146343221
(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 163321983

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid (CID 155230002) is 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid is COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2O)-c2cccc4c2[C@@H](C3)N(C)CC4)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
The InChIKey is NOXUYWRFFBWRMN-RTAPHMFESA-N. The full InChI is InChI=1S/C30H33NO11/c1-31-9-8-14-4-3-5-16-25(14)20(31)10-15-6-7-21(27(38)26(15)16)41-30-19(13-24(36)37)17(11-22(32)33)18(12-23(34)35)28(42-30)29(39)40-2/h3-7,17-20,28,30,38H,8-13H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)/t17-,18-,19+,20+,28-,30+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 583.59 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 155230002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).