[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate

C28H42N2O7 — CID 10164872

IUPAC[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2C(=O)NCC2(C)C)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H42N2O7/c1-8-26(6)13-18(36-23(34)30-24(35)37-21-22(33)29-14-25(21,4)5)27(7)15(2)9-11-28(16(3)20(26)32)12-10-17(31)19(27)28/h8,15-16,18-21,32H,1,9-14H2,2-7H3,(H,29,33)(H,30,34,35)/t15?,16-,18+,19-,20-,21?,26+,27+,28-/m0/s1
InChIKeyHRNSOUGUGAVTGY-JMSGSJRLSA-N
MW518.65 g/mol
LogP3.74
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate

[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate (PubChem CID 10164872) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate
PubChem CID10164872
Molecular FormulaC28H42N2O7
Molecular Weight518.65 g/mol
Exact Mass518.30
IUPAC Name[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2C(=O)NCC2(C)C)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H42N2O7/c1-8-26(6)13-18(36-23(34)30-24(35)37-21-22(33)29-14-25(21,4)5)27(7)15(2)9-11-28(16(3)20(26)32)12-10-17(31)19(27)28/h8,15-16,18-21,32H,1,9-14H2,2-7H3,(H,29,33)(H,30,34,35)/t15?,16-,18+,19-,20-,21?,26+,27+,28-/m0/s1
InChIKeyHRNSOUGUGAVTGY-JMSGSJRLSA-N
XLogP3.74
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate?
The IUPAC name of [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate (CID 10164872) is [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2C(=O)NCC2(C)C)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate?
The InChIKey is HRNSOUGUGAVTGY-JMSGSJRLSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-8-26(6)13-18(36-23(34)30-24(35)37-21-22(33)29-14-25(21,4)5)27(7)15(2)9-11-28(16(3)20(26)32)12-10-17(31)19(27)28/h8,15-16,18-21,32H,1,9-14H2,2-7H3,(H,29,33)(H,30,34,35)/t15?,16-,18+,19-,20-,21?,26+,27+,28-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate?
[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate has a molecular weight of 518.65 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate is sourced from PubChem (CID 10164872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).