(2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C71H76N6O18 — CID 177092118

About (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 177092118) has the molecular formula C71H76N6O18 and a molecular weight of 1301.41 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 177092118
• Molecular Formula: C71H76N6O18
• Molecular Weight: 1301.41 g/mol
• Exact Mass: 1300.52
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CC45CC(NC(=O)OCc6ccc(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)c(NC(=O)CCCC(=O)CCC(=O)N7Cc8ccccc8-c8n[nH]nc8-c8ccccc87)c6)(C4)C5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C71H76N6O18/c1-67-25-24-43(80)27-41(67)19-21-45-47-28-53-71(52(82)32-78,68(47,2)30-50(81)56(45)67)95-64(93-53)39-17-14-37(15-18-39)29-69-34-70(35-69,36-69)73-66(90)91-33-38-16-22-51(92-65-61(87)59(85)60(86)62(94-65)63(88)89)48(26-38)72-54(83)13-7-9-42(79)20-23-55(84)77-31-40-8-3-4-10-44(40)57-58(75-76-74-57)46-11-5-6-12-49(46)77/h3-6,8,10-12,14-18,22,24-27,45,47,50,53,56,59-62,64-65,78,81,85-87H,7,9,13,19-21,23,28-36H2,1-2H3,(H,72,83)(H,73,90)(H,88,89)(H,74,75,76)/t45-,47-,50-,53+,56+,59-,60-,61+,62-,64+,65+,67-,68-,69?,70?,71+/m0/s1
• InChIKey: NJIYLPPIFXRUHH-NDNDXYOFSA-N
• XLogP: 6.41
• TPSA: 355.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.41
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 177092118) is (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CC45CC(NC(=O)OCc6ccc(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)c(NC(=O)CCCC(=O)CCC(=O)N7Cc8ccccc8-c8n[nH]nc8-c8ccccc87)c6)(C4)C5)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NJIYLPPIFXRUHH-NDNDXYOFSA-N. The full InChI is InChI=1S/C71H76N6O18/c1-67-25-24-43(80)27-41(67)19-21-45-47-28-53-71(52(82)32-78,68(47,2)30-50(81)56(45)67)95-64(93-53)39-17-14-37(15-18-39)29-69-34-70(35-69,36-69)73-66(90)91-33-38-16-22-51(92-65-61(87)59(85)60(86)62(94-65)63(88)89)48(26-38)72-54(83)13-7-9-42(79)20-23-55(84)77-31-40-8-3-4-10-44(40)57-58(75-76-74-57)46-11-5-6-12-49(46)77/h3-6,8,10-12,14-18,22,24-27,45,47,50,53,56,59-62,64-65,78,81,85-87H,7,9,13,19-21,23,28-36H2,1-2H3,(H,72,83)(H,73,90)(H,88,89)(H,74,75,76)/t45-,47-,50-,53+,56+,59-,60-,61+,62-,64+,65+,67-,68-,69?,70?,71+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1301.41 g/mol, XLogP of 6.41, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[5,8-dioxo-8-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)octanoyl]amino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177092118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).