(4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C33H48F3N5O6S — CID 170361814

IUPAC(4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC(C)C[C@@H]1CCO[C@H]2C(C(=O)N[C@H]3C4OC(S[C@H](/C(N)=C/N(N)c5cc(F)c(F)cc5F)C/C=C\[C@H]3C)C(O)C(O)C4O)NC[C@@H]2C1
InChIInChI=1S/C33H48F3N5O6S/c1-15(2)9-17-7-8-46-30-18(10-17)13-39-26(30)32(45)40-25-16(3)5-4-6-24(48-33-29(44)27(42)28(43)31(25)47-33)22(37)14-41(38)23-12-20(35)19(34)11-21(23)36/h4-5,11-12,14-18,24-31,33,39,42-44H,6-10,13,37-38H2,1-3H3,(H,40,45)/b5-4-,22-14-/t16-,17+,18+,24+,25-,26?,27?,28?,29?,30-,31?,33?/m1/s1
InChIKeySWLHEJCCRHBAKN-KIQCCKKLSA-N
MW699.84 g/mol
LogP2.00
Rot. Bonds7

About (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 170361814) has the molecular formula C33H48F3N5O6S and a molecular weight of 699.84 g/mol. Its IUPAC name is (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID170361814
Molecular FormulaC33H48F3N5O6S
Molecular Weight699.84 g/mol
Exact Mass699.33
IUPAC Name(4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC(C)C[C@@H]1CCO[C@H]2C(C(=O)N[C@H]3C4OC(S[C@H](/C(N)=C/N(N)c5cc(F)c(F)cc5F)C/C=C\[C@H]3C)C(O)C(O)C4O)NC[C@@H]2C1
InChIInChI=1S/C33H48F3N5O6S/c1-15(2)9-17-7-8-46-30-18(10-17)13-39-26(30)32(45)40-25-16(3)5-4-6-24(48-33-29(44)27(42)28(43)31(25)47-33)22(37)14-41(38)23-12-20(35)19(34)11-21(23)36/h4-5,11-12,14-18,24-31,33,39,42-44H,6-10,13,37-38H2,1-3H3,(H,40,45)/b5-4-,22-14-/t16-,17+,18+,24+,25-,26?,27?,28?,29?,30-,31?,33?/m1/s1
InChIKeySWLHEJCCRHBAKN-KIQCCKKLSA-N
XLogP2.00
TPSA175.56 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 52.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 170361814) is (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CC(C)C[C@@H]1CCO[C@H]2C(C(=O)N[C@H]3C4OC(S[C@H](/C(N)=C/N(N)c5cc(F)c(F)cc5F)C/C=C\[C@H]3C)C(O)C(O)C4O)NC[C@@H]2C1.
What is the InChIKey of (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is SWLHEJCCRHBAKN-KIQCCKKLSA-N. The full InChI is InChI=1S/C33H48F3N5O6S/c1-15(2)9-17-7-8-46-30-18(10-17)13-39-26(30)32(45)40-25-16(3)5-4-6-24(48-33-29(44)27(42)28(43)31(25)47-33)22(37)14-41(38)23-12-20(35)19(34)11-21(23)36/h4-5,11-12,14-18,24-31,33,39,42-44H,6-10,13,37-38H2,1-3H3,(H,40,45)/b5-4-,22-14-/t16-,17+,18+,24+,25-,26?,27?,28?,29?,30-,31?,33?/m1/s1.
What are the key properties of (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 699.84 g/mol, XLogP of 2.00, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8aR)-N-[(3S,5Z,7R,8R)-3-[(Z)-1-amino-2-(N-amino-2,4,5-trifluoroanilino)ethenyl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 170361814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).