(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

C29H49N3O6S — CID 170360316

IUPAC(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
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2C/C=C\C(CN3CCCC3)CSC3OC2C(O)C(O)C3O)C1
InChIInChI=1S/C29H49N3O6S/c1-17(2)12-18-8-11-37-26-20(13-18)14-30-22(26)28(36)31-21-7-5-6-19(15-32-9-3-4-10-32)16-39-29-25(35)23(33)24(34)27(21)38-29/h5-6,17-27,29-30,33-35H,3-4,7-16H2,1-2H3,(H,31,36)/b6-5-/t18-,19?,20-,21+,22-,23?,24?,25?,26+,27?,29?/m0/s1
InChIKeyHHJVGVFPTZNIQV-CODCFBOSSA-N
MW567.79 g/mol
LogP1.11
Rot. Bonds6

About (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

(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 (PubChem CID 170360316) has the molecular formula C29H49N3O6S and a molecular weight of 567.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170360316
Molecular FormulaC29H49N3O6S
Molecular Weight567.79 g/mol
Exact Mass567.33
IUPAC Name(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
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2C/C=C\C(CN3CCCC3)CSC3OC2C(O)C(O)C3O)C1
InChIInChI=1S/C29H49N3O6S/c1-17(2)12-18-8-11-37-26-20(13-18)14-30-22(26)28(36)31-21-7-5-6-19(15-32-9-3-4-10-32)16-39-29-25(35)23(33)24(34)27(21)38-29/h5-6,17-27,29-30,33-35H,3-4,7-16H2,1-2H3,(H,31,36)/b6-5-/t18-,19?,20-,21+,22-,23?,24?,25?,26+,27?,29?/m0/s1
InChIKeyHHJVGVFPTZNIQV-CODCFBOSSA-N
XLogP1.11
TPSA123.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.79
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2C/C=C\C(CN3CCCC3)CSC3OC2C(O)C(O)C3O)C1.
What is the InChIKey of (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?
The InChIKey is HHJVGVFPTZNIQV-CODCFBOSSA-N. The full InChI is InChI=1S/C29H49N3O6S/c1-17(2)12-18-8-11-37-26-20(13-18)14-30-22(26)28(36)31-21-7-5-6-19(15-32-9-3-4-10-32)16-39-29-25(35)23(33)24(34)27(21)38-29/h5-6,17-27,29-30,33-35H,3-4,7-16H2,1-2H3,(H,31,36)/b6-5-/t18-,19?,20-,21+,22-,23?,24?,25?,26+,27?,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.79 g/mol, XLogP of 1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170360316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).