[(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-(azetidin-3-yloxycarbonyl)carbamate

C25H38N2O6 — CID 10300550

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-(azetidin-3-yloxycarbonyl)carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CNC2)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C25H38N2O6/c1-6-23(4)11-18(33-22(31)27-21(30)32-16-12-26-13-16)24(5)14(2)7-9-25(15(3)20(23)29)10-8-17(28)19(24)25/h6,14-16,18-20,26,29H,1,7-13H2,2-5H3,(H,27,30,31)/t14?,15-,18+,19-,20-,23+,24+,25-/m0/s1
InChIKeyPMYWDJGCKKCQJN-FZSQGVRNSA-N
MW462.59 g/mol
LogP3.18
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-(azetidin-3-yloxycarbonyl)carbamate

[(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-(azetidin-3-yloxycarbonyl)carbamate (PubChem CID 10300550) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 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-(azetidin-3-yloxycarbonyl)carbamate.

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-(azetidin-3-yloxycarbonyl)carbamate
PubChem CID10300550
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
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-(azetidin-3-yloxycarbonyl)carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CNC2)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C25H38N2O6/c1-6-23(4)11-18(33-22(31)27-21(30)32-16-12-26-13-16)24(5)14(2)7-9-25(15(3)20(23)29)10-8-17(28)19(24)25/h6,14-16,18-20,26,29H,1,7-13H2,2-5H3,(H,27,30,31)/t14?,15-,18+,19-,20-,23+,24+,25-/m0/s1
InChIKeyPMYWDJGCKKCQJN-FZSQGVRNSA-N
XLogP3.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.18
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-(azetidin-3-yloxycarbonyl)carbamate with MolForge

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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-(azetidin-3-yloxycarbonyl)carbamate?
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-(azetidin-3-yloxycarbonyl)carbamate (CID 10300550) 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-(azetidin-3-yloxycarbonyl)carbamate.
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-(azetidin-3-yloxycarbonyl)carbamate?
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-(azetidin-3-yloxycarbonyl)carbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CNC2)[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-(azetidin-3-yloxycarbonyl)carbamate?
The InChIKey is PMYWDJGCKKCQJN-FZSQGVRNSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-6-23(4)11-18(33-22(31)27-21(30)32-16-12-26-13-16)24(5)14(2)7-9-25(15(3)20(23)29)10-8-17(28)19(24)25/h6,14-16,18-20,26,29H,1,7-13H2,2-5H3,(H,27,30,31)/t14?,15-,18+,19-,20-,23+,24+,25-/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-(azetidin-3-yloxycarbonyl)carbamate?
[(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-(azetidin-3-yloxycarbonyl)carbamate has a molecular weight of 462.59 g/mol, XLogP of 3.18, 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-(azetidin-3-yloxycarbonyl)carbamate is sourced from PubChem (CID 10300550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).