(1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione

C86H93N3O9S4 — CID 163100630

About (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione

(1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione (PubChem CID 163100630) has the molecular formula C86H93N3O9S4 and a molecular weight of 1440.97 g/mol. Its IUPAC name is (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione.

Molecular Properties

• Compound Name: (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione
• PubChem CID: 163100630
• Molecular Formula: C86H93N3O9S4
• Molecular Weight: 1440.97 g/mol
• Exact Mass: 1439.58
• IUPAC Name: (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione
• SMILES: NC(N)c1cc2c3cc1CSSC[C@H]1C[C@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@@]1(O)[C@H]1C=C[C@H]4C[C@]23C=C[C@@]45C[C@H]6C[C@](O)(C2)[C@@H](O)[C@H]2CCc7ccc(cc7/C=C\[C@H]6CC2)CCc2ccc(c(c2)C[C@@H]34)[C@@H](CO)[C@@H]5CSS1
• InChI: InChI=1S/C86H93N3O9S4/c87-81(88)68-36-58-2-1-3-73-66(25-30-89-73)76(94)39-69-67(58)37-60(68)45-99-100-46-63-43-82(27-24-64(91)19-7-52-10-22-75(93)77(35-52)98-31-26-53-9-21-74(92)70(69)34-53)49-86(63,97)79-23-18-62(82)42-83-28-29-84-40-61-41-85(96,48-83)80(95)56-15-12-54-11-6-50(32-57(54)17-14-55(61)13-16-56)4-5-51-8-20-65(59(33-51)38-78(83)84)71(44-90)72(84)47-101-102-79/h6,8-11,14,17-18,20-25,27-30,32-37,55-56,61-63,69,71-72,78-81,89-90,92-93,95-97H,3-5,7,12-13,15-16,19,26,31,38-49,87-88H2/b17-14-,27-24+/t55-,56+,61+,62+,63-,69-,71-,72+,78+,79-,80+,82-,83-,84+,85+,86+/m1/s1
• InChIKey: NNWBWPZVGXFMKO-WBRPWCSSSA-N
• XLogP: 14.48
• TPSA: 232.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1440.97
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione?

The IUPAC name of (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione (CID 163100630) is (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione.

What is the SMILES notation for (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione?

The canonical SMILES for (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione is NC(N)c1cc2c3cc1CSSC[C@H]1C[C@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@@]1(O)[C@H]1C=C[C@H]4C[C@]23C=C[C@@]45C[C@H]6C[C@](O)(C2)[C@@H](O)[C@H]2CCc7ccc(cc7/C=C\[C@H]6CC2)CCc2ccc(c(c2)C[C@@H]34)[C@@H](CO)[C@@H]5CSS1.

What is the InChIKey of (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione?

The InChIKey is NNWBWPZVGXFMKO-WBRPWCSSSA-N. The full InChI is InChI=1S/C86H93N3O9S4/c87-81(88)68-36-58-2-1-3-73-66(25-30-89-73)76(94)39-69-67(58)37-60(68)45-99-100-46-63-43-82(27-24-64(91)19-7-52-10-22-75(93)77(35-52)98-31-26-53-9-21-74(92)70(69)34-53)49-86(63,97)79-23-18-62(82)42-83-28-29-84-40-61-41-85(96,48-83)80(95)56-15-12-54-11-6-50(32-57(54)17-14-55(61)13-16-56)4-5-51-8-20-65(59(33-51)38-78(83)84)71(44-90)72(84)47-101-102-79/h6,8-11,14,17-18,20-25,27-30,32-37,55-56,61-63,69,71-72,78-81,89-90,92-93,95-97H,3-5,7,12-13,15-16,19,26,31,38-49,87-88H2/b17-14-,27-24+/t55-,56+,61+,62+,63-,69-,71-,72+,78+,79-,80+,82-,83-,84+,85+,86+/m1/s1.

What are the key properties of (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione?

(1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione has a molecular weight of 1440.97 g/mol, XLogP of 14.48, 2 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione is sourced from PubChem (CID 163100630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).