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

C31H41NO12 — CID 155229982

IUPAC2-[(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
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]4CC(=O)O)c3OC(C)=O)C[C@H]21
InChIInChI=1S/C31H41NO12/c1-4-9-32-10-5-6-18-11-19-17(12-23(18)32)7-8-24(28(19)42-16(2)33)43-31-22(15-27(38)39)20(13-25(34)35)21(14-26(36)37)29(44-31)30(40)41-3/h7-8,18,20-23,29,31H,4-6,9-15H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t18-,20+,21+,22-,23-,29+,31-/m1/s1
InChIKeyCWARQECUFXUQOY-JDWSUVOJSA-N
MW619.66 g/mol
LogP2.75
Rot. Bonds12

About 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

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 (PubChem CID 155229982) has the molecular formula C31H41NO12 and a molecular weight of 619.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155229982
Molecular FormulaC31H41NO12
Molecular Weight619.66 g/mol
Exact Mass619.26
IUPAC Name2-[(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
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]4CC(=O)O)c3OC(C)=O)C[C@H]21
InChIInChI=1S/C31H41NO12/c1-4-9-32-10-5-6-18-11-19-17(12-23(18)32)7-8-24(28(19)42-16(2)33)43-31-22(15-27(38)39)20(13-25(34)35)21(14-26(36)37)29(44-31)30(40)41-3/h7-8,18,20-23,29,31H,4-6,9-15H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t18-,20+,21+,22-,23-,29+,31-/m1/s1
InChIKeyCWARQECUFXUQOY-JDWSUVOJSA-N
XLogP2.75
TPSA186.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CCC[C@@H]2Cc3c(ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]4CC(=O)O)c3OC(C)=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is CWARQECUFXUQOY-JDWSUVOJSA-N. The full InChI is InChI=1S/C31H41NO12/c1-4-9-32-10-5-6-18-11-19-17(12-23(18)32)7-8-24(28(19)42-16(2)33)43-31-22(15-27(38)39)20(13-25(34)35)21(14-26(36)37)29(44-31)30(40)41-3/h7-8,18,20-23,29,31H,4-6,9-15H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t18-,20+,21+,22-,23-,29+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.66 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155229982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).