N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C21H34N2O6S — CID 170359814

IUPACN-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC1/C=C\CCSC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21
InChIInChI=1S/C21H34N2O6S/c1-11-6-3-5-9-30-21-17(26)15(24)16(25)19(29-21)13(11)23-20(27)14-18-12(10-22-14)7-2-4-8-28-18/h3,6,11-19,21-22,24-26H,2,4-5,7-10H2,1H3,(H,23,27)/b6-3-
InChIKeyHNVQRBCDVYZIBB-UTCJRWHESA-N
MW442.58 g/mol
LogP-0.23
Rot. Bonds2

About N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 170359814) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID170359814
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC NameN-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC1/C=C\CCSC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21
InChIInChI=1S/C21H34N2O6S/c1-11-6-3-5-9-30-21-17(26)15(24)16(25)19(29-21)13(11)23-20(27)14-18-12(10-22-14)7-2-4-8-28-18/h3,6,11-19,21-22,24-26H,2,4-5,7-10H2,1H3,(H,23,27)/b6-3-
InChIKeyHNVQRBCDVYZIBB-UTCJRWHESA-N
XLogP-0.23
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169247082
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174143618
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169247227
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(3R,5Z,7R,8R)-10,11,12-trihydroxy-3,7-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 170361794
N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 170361754
(4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-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 169246963
(4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 176871475
(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
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(8R)-10,11,12-trihydroxy-7,7-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridecan-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169246998
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(pyrrolidin-1-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169247110
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(5Z,8R)-10,11,12-trihydroxy-4-(pyrrolidin-1-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 170360316
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(hydroxymethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174143487

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 170359814) is N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CC1/C=C\CCSC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21.
What is the InChIKey of N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is HNVQRBCDVYZIBB-UTCJRWHESA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-11-6-3-5-9-30-21-17(26)15(24)16(25)19(29-21)13(11)23-20(27)14-18-12(10-22-14)7-2-4-8-28-18/h3,6,11-19,21-22,24-26H,2,4-5,7-10H2,1H3,(H,23,27)/b6-3-.
What are the key properties of N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 442.58 g/mol, XLogP of -0.23, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 170359814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).