(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

C26H46N2O6S — CID 169246998

IUPAC(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
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2C3OC(SCCCCC2(C)C)C(O)C(O)C3O)C1
InChIInChI=1S/C26H46N2O6S/c1-14(2)11-15-7-9-33-21-16(12-15)13-27-17(21)24(32)28-23-22-19(30)18(29)20(31)25(34-22)35-10-6-5-8-26(23,3)4/h14-23,25,27,29-31H,5-13H2,1-4H3,(H,28,32)/t15-,16-,17-,18?,19?,20?,21+,22?,23-,25?/m0/s1
InChIKeyNGSAJZWSAPNZFX-MIVLBXADSA-N
MW514.73 g/mol
LogP1.65
Rot. Bonds4

About (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

(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 (PubChem CID 169246998) has the molecular formula C26H46N2O6S and a molecular weight of 514.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169246998
Molecular FormulaC26H46N2O6S
Molecular Weight514.73 g/mol
Exact Mass514.31
IUPAC Name(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
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2C3OC(SCCCCC2(C)C)C(O)C(O)C3O)C1
InChIInChI=1S/C26H46N2O6S/c1-14(2)11-15-7-9-33-21-16(12-15)13-27-17(21)24(32)28-23-22-19(30)18(29)20(31)25(34-22)35-10-6-5-8-26(23,3)4/h14-23,25,27,29-31H,5-13H2,1-4H3,(H,28,32)/t15-,16-,17-,18?,19?,20?,21+,22?,23-,25?/m0/s1
InChIKeyNGSAJZWSAPNZFX-MIVLBXADSA-N
XLogP1.65
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.73
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,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-[(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-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-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 169247017
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-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;formic acid
CID 170310085
(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
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(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 169247106
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(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 169247021
(4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-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 169247064
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2C3OC(SCCCCC2(C)C)C(O)C(O)C3O)C1.
What is the InChIKey of (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?
The InChIKey is NGSAJZWSAPNZFX-MIVLBXADSA-N. The full InChI is InChI=1S/C26H46N2O6S/c1-14(2)11-15-7-9-33-21-16(12-15)13-27-17(21)24(32)28-23-22-19(30)18(29)20(31)25(34-22)35-10-6-5-8-26(23,3)4/h14-23,25,27,29-31H,5-13H2,1-4H3,(H,28,32)/t15-,16-,17-,18?,19?,20?,21+,22?,23-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.73 g/mol, XLogP of 1.65, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169246998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).