N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C34H48N4O10S2 — CID 54617728

About N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 54617728) has the molecular formula C34H48N4O10S2 and a molecular weight of 736.91 g/mol. Its IUPAC name is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 54617728
• Molecular Formula: C34H48N4O10S2
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.28
• IUPAC Name: N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C34H48N4O10S2/c1-22-19-38(23(2)21-39)34(40)30-18-27(36-49(41,42)29-14-12-28(45-7)13-15-29)11-16-31(30)47-24(3)10-8-9-17-46-32(22)20-37(6)50(43,44)33-25(4)35-48-26(33)5/h11-16,18,22-24,32,36,39H,8-10,17,19-21H2,1-7H3/t22-,23-,24+,32-/m1/s1
• InChIKey: POPOEDPPNUQOPJ-VGBBWOKTSA-N
• XLogP: 4.22
• TPSA: 177.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 54617728) is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is POPOEDPPNUQOPJ-VGBBWOKTSA-N. The full InChI is InChI=1S/C34H48N4O10S2/c1-22-19-38(23(2)21-39)34(40)30-18-27(36-49(41,42)29-14-12-28(45-7)13-15-29)11-16-31(30)47-24(3)10-8-9-17-46-32(22)20-37(6)50(43,44)33-25(4)35-48-26(33)5/h11-16,18,22-24,32,36,39H,8-10,17,19-21H2,1-7H3/t22-,23-,24+,32-/m1/s1.

What are the key properties of N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 736.91 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 54617728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).