[(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium

C81H111N7O18S2+2 — CID 165096603

About [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium

[(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium (PubChem CID 165096603) has the molecular formula C81H111N7O18S2+2 and a molecular weight of 1534.94 g/mol. Its IUPAC name is [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium
• PubChem CID: 165096603
• Molecular Formula: C81H111N7O18S2+2
• Molecular Weight: 1534.94 g/mol
• Exact Mass: 1533.74
• IUPAC Name: [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)C4C=CC=CC4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C81H109N7O18S2/c1-80(2)63-31-12-14-33-68(63)86(48-18-21-51-107(100,101)102)71(80)45-39-58-28-23-29-59(40-46-72-81(3,4)64-32-13-15-34-69(64)87(72)49-19-22-52-108(103,104)105)75(58)106-62-42-37-57(38-43-62)54-67(78(97)98)84-76(94)60(27-17-20-50-88(5,6)7)55-70(90)66(53-56-25-9-8-10-26-56)83-73(91)35-16-11-30-61(89)41-44-65(77(95)96)85-79(99)82-47-24-36-74(92)93/h8-10,12-15,25-26,31-34,37-40,42-43,45-46,60,63,65-68H,11,16-24,27-30,35-36,41,44,47-55H2,1-7H3,(H7-2,82,83,84,85,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+2/t60-,63?,65+,66+,67+,68?/m1/s1
• InChIKey: RGUSSEQGXSGTPR-BCCPLBODSA-P
• XLogP: 10.43
• TPSA: 369.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.94
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium?

The IUPAC name of [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium (CID 165096603) is [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium.

What is the SMILES notation for [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium?

The canonical SMILES for [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)C4C=CC=CC4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium?

The InChIKey is RGUSSEQGXSGTPR-BCCPLBODSA-P. The full InChI is InChI=1S/C81H109N7O18S2/c1-80(2)63-31-12-14-33-68(63)86(48-18-21-51-107(100,101)102)71(80)45-39-58-28-23-29-59(40-46-72-81(3,4)64-32-13-15-34-69(64)87(72)49-19-22-52-108(103,104)105)75(58)106-62-42-37-57(38-43-62)54-67(78(97)98)84-76(94)60(27-17-20-50-88(5,6)7)55-70(90)66(53-56-25-9-8-10-26-56)83-73(91)35-16-11-30-61(89)41-44-65(77(95)96)85-79(99)82-47-24-36-74(92)93/h8-10,12-15,25-26,31-34,37-40,42-43,45-46,60,63,65-68H,11,16-24,27-30,35-36,41,44,47-55H2,1-7H3,(H7-2,82,83,84,85,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+2/t60-,63?,65+,66+,67+,68?/m1/s1.

What are the key properties of [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium?

[(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium has a molecular weight of 1534.94 g/mol, XLogP of 10.43, 45 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium is sourced from PubChem (CID 165096603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).