4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

C30H32ClNO8 — CID 6666802

IUPAC4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(Cl)c1O
InChIInChI=1S/C30H32ClNO8/c1-13-14(2)27(37)30(3)19(25(13)35)12-18-16(24(30)15-10-20(31)26(36)21(11-15)40-4)7-8-17-23(18)29(39)32(28(17)38)9-5-6-22(33)34/h7,10-11,17-19,23-24,36H,5-6,8-9,12H2,1-4H3,(H,33,34)/t17-,18+,19-,23-,24-,30+/m0/s1
InChIKeySUNSVFUHRUVANH-CNHGSEBLSA-N
MW570.04 g/mol
LogP4.06
Rot. Bonds6

About 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 6666802) has the molecular formula C30H32ClNO8 and a molecular weight of 570.04 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
PubChem CID6666802
Molecular FormulaC30H32ClNO8
Molecular Weight570.04 g/mol
Exact Mass569.18
IUPAC Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(Cl)c1O
InChIInChI=1S/C30H32ClNO8/c1-13-14(2)27(37)30(3)19(25(13)35)12-18-16(24(30)15-10-20(31)26(36)21(11-15)40-4)7-8-17-23(18)29(39)32(28(17)38)9-5-6-22(33)34/h7,10-11,17-19,23-24,36H,5-6,8-9,12H2,1-4H3,(H,33,34)/t17-,18+,19-,23-,24-,30+/m0/s1
InChIKeySUNSVFUHRUVANH-CNHGSEBLSA-N
XLogP4.06
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid with MolForge

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Related Compounds

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666692
6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 4103491
(3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666707
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-2-(3-nitrophenyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666799
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6658777
4-[6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4206111
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6645895
4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4185699
6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 3620092
6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5016098
6-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 3402361
3-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4195011

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 6666802) is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(Cl)c1O.
What is the InChIKey of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
The InChIKey is SUNSVFUHRUVANH-CNHGSEBLSA-N. The full InChI is InChI=1S/C30H32ClNO8/c1-13-14(2)27(37)30(3)19(25(13)35)12-18-16(24(30)15-10-20(31)26(36)21(11-15)40-4)7-8-17-23(18)29(39)32(28(17)38)9-5-6-22(33)34/h7,10-11,17-19,23-24,36H,5-6,8-9,12H2,1-4H3,(H,33,34)/t17-,18+,19-,23-,24-,30+/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 570.04 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6666802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).