[(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate

C27H21F2N3O9S — CID 86585637

IUPAC[(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@@H](n2c3cc(F)ccc3c3c4c(c5c6ccc(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H21F2N3O9S/c1-42(38,39)40-8-15-22(33)23(34)24(35)27(41-15)32-14-7-10(29)3-5-12(14)17-19-18(25(36)31-26(19)37)16-11-4-2-9(28)6-13(11)30-20(16)21(17)32/h2-7,15,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t15-,22-,23+,24-,27-/m1/s1
InChIKeyISYQHXVGADDLFW-ANVPPWQQSA-N
MW601.54 g/mol
LogP1.55
Rot. Bonds4

About [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate

[(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate (PubChem CID 86585637) has the molecular formula C27H21F2N3O9S and a molecular weight of 601.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate
PubChem CID86585637
Molecular FormulaC27H21F2N3O9S
Molecular Weight601.54 g/mol
Exact Mass601.10
IUPAC Name[(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@@H](n2c3cc(F)ccc3c3c4c(c5c6ccc(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H21F2N3O9S/c1-42(38,39)40-8-15-22(33)23(34)24(35)27(41-15)32-14-7-10(29)3-5-12(14)17-19-18(25(36)31-26(19)37)16-11-4-2-9(28)6-13(11)30-20(16)21(17)32/h2-7,15,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t15-,22-,23+,24-,27-/m1/s1
InChIKeyISYQHXVGADDLFW-ANVPPWQQSA-N
XLogP1.55
TPSA180.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.54
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate (CID 86585637) is [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1O[C@@H](n2c3cc(F)ccc3c3c4c(c5c6ccc(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate?
The InChIKey is ISYQHXVGADDLFW-ANVPPWQQSA-N. The full InChI is InChI=1S/C27H21F2N3O9S/c1-42(38,39)40-8-15-22(33)23(34)24(35)27(41-15)32-14-7-10(29)3-5-12(14)17-19-18(25(36)31-26(19)37)16-11-4-2-9(28)6-13(11)30-20(16)21(17)32/h2-7,15,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t15-,22-,23+,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate?
[(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate has a molecular weight of 601.54 g/mol, XLogP of 1.55, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-(6,20-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-3,4,5-trihydroxyoxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86585637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).