[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate

C22H26N2O7S — CID 10161796

IUPAC[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate
SMILESCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H](OC(=O)Nc3cccs3)[C@@H](N(C)C)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C22H26N2O7S/c1-10-15-12-8-11(20(26)28-12)16(24(3)4)17(30-21(27)23-14-6-5-7-32-14)18-22(2,31-18)9-13(15)29-19(10)25/h5-8,10,12-13,15-18H,9H2,1-4H3,(H,23,27)/t10?,12-,13+,15+,16+,17-,18+,22+/m1/s1
InChIKeyLOUHEVNLPDXYAG-QZYXOFFQSA-N
MW462.52 g/mol
LogP2.19
Rot. Bonds3

About [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate

[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate (PubChem CID 10161796) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate
PubChem CID10161796
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate
SMILESCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H](OC(=O)Nc3cccs3)[C@@H](N(C)C)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C22H26N2O7S/c1-10-15-12-8-11(20(26)28-12)16(24(3)4)17(30-21(27)23-14-6-5-7-32-14)18-22(2,31-18)9-13(15)29-19(10)25/h5-8,10,12-13,15-18H,9H2,1-4H3,(H,23,27)/t10?,12-,13+,15+,16+,17-,18+,22+/m1/s1
InChIKeyLOUHEVNLPDXYAG-QZYXOFFQSA-N
XLogP2.19
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate?
The IUPAC name of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate (CID 10161796) is [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate.
What is the SMILES notation for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate?
The canonical SMILES for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate is CC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H](OC(=O)Nc3cccs3)[C@@H](N(C)C)C3=C[C@@H](OC3=O)[C@H]12.
What is the InChIKey of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate?
The InChIKey is LOUHEVNLPDXYAG-QZYXOFFQSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-10-15-12-8-11(20(26)28-12)16(24(3)4)17(30-21(27)23-14-6-5-7-32-14)18-22(2,31-18)9-13(15)29-19(10)25/h5-8,10,12-13,15-18H,9H2,1-4H3,(H,23,27)/t10?,12-,13+,15+,16+,17-,18+,22+/m1/s1.
What are the key properties of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate?
[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate has a molecular weight of 462.52 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate is sourced from PubChem (CID 10161796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).