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

C26H40N2O6 — CID 59830935

IUPAC[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CC(N)C2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C26H40N2O6/c1-6-24(4)13-19(34-23(32)28-22(31)33-17-11-16(27)12-17)25(5)14(2)7-9-26(15(3)21(24)30)10-8-18(29)20(25)26/h6,14-17,19-21,30H,1,7-13,27H2,2-5H3,(H,28,31,32)/t14?,15-,16?,17?,19+,20-,21-,24+,25-,26-/m0/s1
InChIKeyCVJQOXPWNXAHEG-KMIORZBWSA-N
MW476.61 g/mol
LogP3.70
Rot. Bonds3

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

[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate (PubChem CID 59830935) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate
PubChem CID59830935
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CC(N)C2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C26H40N2O6/c1-6-24(4)13-19(34-23(32)28-22(31)33-17-11-16(27)12-17)25(5)14(2)7-9-26(15(3)21(24)30)10-8-18(29)20(25)26/h6,14-17,19-21,30H,1,7-13,27H2,2-5H3,(H,28,31,32)/t14?,15-,16?,17?,19+,20-,21-,24+,25-,26-/m0/s1
InChIKeyCVJQOXPWNXAHEG-KMIORZBWSA-N
XLogP3.70
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.70
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,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate (CID 59830935) is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CC(N)C2)[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,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate?
The InChIKey is CVJQOXPWNXAHEG-KMIORZBWSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-6-24(4)13-19(34-23(32)28-22(31)33-17-11-16(27)12-17)25(5)14(2)7-9-26(15(3)21(24)30)10-8-18(29)20(25)26/h6,14-17,19-21,30H,1,7-13,27H2,2-5H3,(H,28,31,32)/t14?,15-,16?,17?,19+,20-,21-,24+,25-,26-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate?
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate has a molecular weight of 476.61 g/mol, XLogP of 3.70, 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,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(3-aminocyclobutyl)oxycarbonylcarbamate is sourced from PubChem (CID 59830935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).