[(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate

[(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate (PubChem CID 169451200) has the molecular formula C43H46ClN5O15S and a molecular weight of 940.38 g/mol. Its IUPAC name is [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate.

Molecular Properties

Compound Name	[(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate
PubChem CID	169451200
Molecular Formula	C43H46ClN5O15S
Molecular Weight	940.38 g/mol
Exact Mass	939.24
IUPAC Name	[(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate
SMILES	CNC(=O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c3cc(c(O)c(OS(C)(=O)=O)c3)Oc3ccc(cc3Cl)[C@@H]2O)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21
InChI	InChI=1S/C43H46ClN5O15S/c1-43(2,3)63-42(56)49-33-21-15-29(37(51)30(16-21)64-65(8,57)58)62-27-12-10-20(14-25(27)44)36(50)35-41(55)47-34(38(52)45-4)24-17-22(59-5)18-28(61-7)31(24)23-13-19(9-11-26(23)60-6)32(39(53)48-35)46-40(33)54/h9-18,32-36,50-51H,1-8H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,56)/t32-,33+,34+,35+,36-/m0/s1
InChIKey	AXSBOWIJLPLNQB-UJXAMPMZSA-N
XLogP	3.74
TPSA	275.48 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	7
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.38
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate?

The IUPAC name of [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate (CID 169451200) is [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate.

What is the SMILES notation for [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate?

The canonical SMILES for [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate is CNC(=O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c3cc(c(O)c(OS(C)(=O)=O)c3)Oc3ccc(cc3Cl)[C@@H]2O)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21.

What is the InChIKey of [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate?

The InChIKey is AXSBOWIJLPLNQB-UJXAMPMZSA-N. The full InChI is InChI=1S/C43H46ClN5O15S/c1-43(2,3)63-42(56)49-33-21-15-29(37(51)30(16-21)64-65(8,57)58)62-27-12-10-20(14-25(27)44)36(50)35-41(55)47-34(38(52)45-4)24-17-22(59-5)18-28(61-7)31(24)23-13-19(9-11-26(23)60-6)32(39(53)48-35)46-40(33)54/h9-18,32-36,50-51H,1-8H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,56)/t32-,33+,34+,35+,36-/m0/s1.

What are the key properties of [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate?

Where does this data come from?

All data for [(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate is sourced from PubChem (CID 169451200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).