methyl N-[[(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]oxycarbonyl]carbamate

C23H35NO6 — CID 59841601

IUPACmethyl N-[[(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]oxycarbonyl]carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H35NO6/c1-7-21(4)12-16(30-20(28)24-19(27)29-6)22(5)13(2)8-10-23(14(3)18(21)26)11-9-15(25)17(22)23/h7,13-14,16-18,26H,1,8-12H2,2-6H3,(H,24,27,28)/t13?,14-,16+,17-,18-,21+,22-,23-/m0/s1
InChIKeyKFYOROIURUIQID-SMPCVTMASA-N
MW421.53 g/mol
LogP3.84
Rot. Bonds2

About methyl N-[[(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]oxycarbonyl]carbamate

methyl N-[[(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]oxycarbonyl]carbamate (PubChem CID 59841601) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is methyl N-[[(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]oxycarbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(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]oxycarbonyl]carbamate
PubChem CID59841601
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Namemethyl N-[[(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]oxycarbonyl]carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H35NO6/c1-7-21(4)12-16(30-20(28)24-19(27)29-6)22(5)13(2)8-10-23(14(3)18(21)26)11-9-15(25)17(22)23/h7,13-14,16-18,26H,1,8-12H2,2-6H3,(H,24,27,28)/t13?,14-,16+,17-,18-,21+,22-,23-/m0/s1
InChIKeyKFYOROIURUIQID-SMPCVTMASA-N
XLogP3.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[[(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]oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(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]oxycarbonyl]carbamate?
The IUPAC name of methyl N-[[(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]oxycarbonyl]carbamate (CID 59841601) is methyl N-[[(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]oxycarbonyl]carbamate.
What is the SMILES notation for methyl N-[[(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]oxycarbonyl]carbamate?
The canonical SMILES for methyl N-[[(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]oxycarbonyl]carbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of methyl N-[[(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]oxycarbonyl]carbamate?
The InChIKey is KFYOROIURUIQID-SMPCVTMASA-N. The full InChI is InChI=1S/C23H35NO6/c1-7-21(4)12-16(30-20(28)24-19(27)29-6)22(5)13(2)8-10-23(14(3)18(21)26)11-9-15(25)17(22)23/h7,13-14,16-18,26H,1,8-12H2,2-6H3,(H,24,27,28)/t13?,14-,16+,17-,18-,21+,22-,23-/m0/s1.
What are the key properties of methyl N-[[(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]oxycarbonyl]carbamate?
methyl N-[[(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]oxycarbonyl]carbamate has a molecular weight of 421.53 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(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]oxycarbonyl]carbamate is sourced from PubChem (CID 59841601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).