1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate

C32H27N5O6S — CID 171107701

About 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate

1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate (PubChem CID 171107701) has the molecular formula C32H27N5O6S and a molecular weight of 609.66 g/mol. Its IUPAC name is 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate
• PubChem CID: 171107701
• Molecular Formula: C32H27N5O6S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.17
• IUPAC Name: 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate
• SMILES: CO[C@@H]1[C@H](N(C)C(=O)Oc2cscn2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O
• InChI: InChI=1S/C32H27N5O6S/c1-32-28(41-3)19(35(2)31(40)42-20-13-44-14-33-20)12-21(43-32)36-17-10-6-4-8-15(17)22-24-25(30(39)34-29(24)38)23-16-9-5-7-11-18(16)37(32)27(23)26(22)36/h4-11,13-14,19,21,28,30,39H,12H2,1-3H3,(H,34,38)/t19-,21-,28-,30?,32+/m1/s1
• InChIKey: WMEYXTAKIQKDPG-DPAAGNECSA-N
• XLogP: 5.21
• TPSA: 120.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

The IUPAC name of 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate (CID 171107701) is 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate.

What is the SMILES notation for 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

The canonical SMILES for 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate is CO[C@@H]1[C@H](N(C)C(=O)Oc2cscn2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O.

What is the InChIKey of 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

The InChIKey is WMEYXTAKIQKDPG-DPAAGNECSA-N. The full InChI is InChI=1S/C32H27N5O6S/c1-32-28(41-3)19(35(2)31(40)42-20-13-44-14-33-20)12-21(43-32)36-17-10-6-4-8-15(17)22-24-25(30(39)34-29(24)38)23-16-9-5-7-11-18(16)37(32)27(23)26(22)36/h4-11,13-14,19,21,28,30,39H,12H2,1-3H3,(H,34,38)/t19-,21-,28-,30?,32+/m1/s1.

What are the key properties of 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate has a molecular weight of 609.66 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate is sourced from PubChem (CID 171107701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).