(3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid

C55H75NO12S2 — CID 143434860

IUPAC(3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid
SMILESCCc1c(C(=O)[C@@H](C)C(CSSCC(C(=O)O)N2Cc3c(cc(O)c4c3OC(C)(CC/C=C(\C)CCC=C(C)C)C(O)C4)C2=O)C(=O)O)cc(O)c2c1OC(C)(CC/C=C(\C)CCC=C(C)C)C(O)C2
InChIInChI=1S/C55H75NO12S2/c1-11-36-37(24-44(57)39-26-46(59)54(9,67-49(36)39)22-14-20-33(6)18-12-16-31(2)3)48(61)35(8)42(52(63)64)29-69-70-30-43(53(65)66)56-28-41-38(51(56)62)25-45(58)40-27-47(60)55(10,68-50(40)41)23-15-21-34(7)19-13-17-32(4)5/h16-17,20-21,24-25,35,42-43,46-47,57-60H,11-15,18-19,22-23,26-30H2,1-10H3,(H,63,64)(H,65,66)/b33-20+,34-21+/t35-,42?,43?,46?,47?,54?,55?/m0/s1
InChIKeyRMAZMGJXHKQYBQ-OOIMZGQHSA-N
MW1006.33 g/mol
LogP10.73
Rot. Bonds24

About (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid

(3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid (PubChem CID 143434860) has the molecular formula C55H75NO12S2 and a molecular weight of 1006.33 g/mol. Its IUPAC name is (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid
PubChem CID143434860
Molecular FormulaC55H75NO12S2
Molecular Weight1006.33 g/mol
Exact Mass1005.47
IUPAC Name(3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid
SMILESCCc1c(C(=O)[C@@H](C)C(CSSCC(C(=O)O)N2Cc3c(cc(O)c4c3OC(C)(CC/C=C(\C)CCC=C(C)C)C(O)C4)C2=O)C(=O)O)cc(O)c2c1OC(C)(CC/C=C(\C)CCC=C(C)C)C(O)C2
InChIInChI=1S/C55H75NO12S2/c1-11-36-37(24-44(57)39-26-46(59)54(9,67-49(36)39)22-14-20-33(6)18-12-16-31(2)3)48(61)35(8)42(52(63)64)29-69-70-30-43(53(65)66)56-28-41-38(51(56)62)25-45(58)40-27-47(60)55(10,68-50(40)41)23-15-21-34(7)19-13-17-32(4)5/h16-17,20-21,24-25,35,42-43,46-47,57-60H,11-15,18-19,22-23,26-30H2,1-10H3,(H,63,64)(H,65,66)/b33-20+,34-21+/t35-,42?,43?,46?,47?,54?,55?/m0/s1
InChIKeyRMAZMGJXHKQYBQ-OOIMZGQHSA-N
XLogP10.73
TPSA211.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001006.33
LogP ≤ 510.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]-2-methylpropanoic acid
CID 88529182
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488
(2S)-2-[(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanedioic acid
CID 71730299
(2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid
CID 139583556
(2S)-2,5-bis[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 123281646
2,5-bis[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 74022634
(2R)-2,6-bis[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]hexanoic acid
CID 50898573
2,5-bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 10485805
(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275199
4-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 50898406
(2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid
CID 67949161
(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275152

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid (CID 143434860) is (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid is CCc1c(C(=O)[C@@H](C)C(CSSCC(C(=O)O)N2Cc3c(cc(O)c4c3OC(C)(CC/C=C(\C)CCC=C(C)C)C(O)C4)C2=O)C(=O)O)cc(O)c2c1OC(C)(CC/C=C(\C)CCC=C(C)C)C(O)C2.
What is the InChIKey of (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid?
The InChIKey is RMAZMGJXHKQYBQ-OOIMZGQHSA-N. The full InChI is InChI=1S/C55H75NO12S2/c1-11-36-37(24-44(57)39-26-46(59)54(9,67-49(36)39)22-14-20-33(6)18-12-16-31(2)3)48(61)35(8)42(52(63)64)29-69-70-30-43(53(65)66)56-28-41-38(51(56)62)25-45(58)40-27-47(60)55(10,68-50(40)41)23-15-21-34(7)19-13-17-32(4)5/h16-17,20-21,24-25,35,42-43,46-47,57-60H,11-15,18-19,22-23,26-30H2,1-10H3,(H,63,64)(H,65,66)/b33-20+,34-21+/t35-,42?,43?,46?,47?,54?,55?/m0/s1.
What are the key properties of (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid?
(3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid has a molecular weight of 1006.33 g/mol, XLogP of 10.73, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[[2-carboxy-2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]methyl]-4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-ethyl-3,5-dihydroxy-2-methyl-3,4-dihydrochromen-7-yl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 143434860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).