[(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-(4-aminocyclohexyl)oxycarbonylcarbamate

C28H44N2O6 — CID 59841602

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-(4-aminocyclohexyl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CCC(N)CC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O6/c1-6-26(4)15-21(36-25(34)30-24(33)35-19-9-7-18(29)8-10-19)27(5)16(2)11-13-28(17(3)23(26)32)14-12-20(31)22(27)28/h6,16-19,21-23,32H,1,7-15,29H2,2-5H3,(H,30,33,34)/t16?,17-,18?,19?,21+,22-,23-,26+,27-,28-/m0/s1
InChIKeyQVHFTZSOECOAJY-WWUSTINWSA-N
MW504.67 g/mol
LogP4.48
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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)oxycarbonylcarbamate (PubChem CID 59841602) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)oxycarbonylcarbamate
PubChem CID59841602
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
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-(4-aminocyclohexyl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CCC(N)CC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O6/c1-6-26(4)15-21(36-25(34)30-24(33)35-19-9-7-18(29)8-10-19)27(5)16(2)11-13-28(17(3)23(26)32)14-12-20(31)22(27)28/h6,16-19,21-23,32H,1,7-15,29H2,2-5H3,(H,30,33,34)/t16?,17-,18?,19?,21+,22-,23-,26+,27-,28-/m0/s1
InChIKeyQVHFTZSOECOAJY-WWUSTINWSA-N
XLogP4.48
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.48
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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)oxycarbonylcarbamate (CID 59841602) 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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)oxycarbonylcarbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CCC(N)CC2)[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-(4-aminocyclohexyl)oxycarbonylcarbamate?
The InChIKey is QVHFTZSOECOAJY-WWUSTINWSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-6-26(4)15-21(36-25(34)30-24(33)35-19-9-7-18(29)8-10-19)27(5)16(2)11-13-28(17(3)23(26)32)14-12-20(31)22(27)28/h6,16-19,21-23,32H,1,7-15,29H2,2-5H3,(H,30,33,34)/t16?,17-,18?,19?,21+,22-,23-,26+,27-,28-/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-(4-aminocyclohexyl)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-(4-aminocyclohexyl)oxycarbonylcarbamate has a molecular weight of 504.67 g/mol, XLogP of 4.48, 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-(4-aminocyclohexyl)oxycarbonylcarbamate is sourced from PubChem (CID 59841602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).