tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate

C33H49NO6 — CID 101196150

IUPACtert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)[C@@]12C(C(C)C)=C[C@H]3C[C@]1(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]32CO[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H49NO6/c1-9-12-38-28(36)33-27(20(2)3)14-23-15-31(33,18-35)26-11-10-21(4)25(26)16-32(23,33)19-39-24-13-22(5)34(17-24)29(37)40-30(6,7)8/h9,14,18,20-26H,1,10-13,15-17,19H2,2-8H3/t21-,22+,23+,24-,25-,26-,31+,32+,33+/m1/s1
InChIKeyLBZKVLXAJLAPFX-JJDSBWILSA-N
MW555.76 g/mol
LogP5.97
Rot. Bonds8

About tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate (PubChem CID 101196150) has the molecular formula C33H49NO6 and a molecular weight of 555.76 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate
PubChem CID101196150
Molecular FormulaC33H49NO6
Molecular Weight555.76 g/mol
Exact Mass555.36
IUPAC Nametert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)[C@@]12C(C(C)C)=C[C@H]3C[C@]1(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]32CO[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H49NO6/c1-9-12-38-28(36)33-27(20(2)3)14-23-15-31(33,18-35)26-11-10-21(4)25(26)16-32(23,33)19-39-24-13-22(5)34(17-24)29(37)40-30(6,7)8/h9,14,18,20-26H,1,10-13,15-17,19H2,2-8H3/t21-,22+,23+,24-,25-,26-,31+,32+,33+/m1/s1
InChIKeyLBZKVLXAJLAPFX-JJDSBWILSA-N
XLogP5.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate (CID 101196150) is tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate is C=CCOC(=O)[C@@]12C(C(C)C)=C[C@H]3C[C@]1(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]32CO[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is LBZKVLXAJLAPFX-JJDSBWILSA-N. The full InChI is InChI=1S/C33H49NO6/c1-9-12-38-28(36)33-27(20(2)3)14-23-15-31(33,18-35)26-11-10-21(4)25(26)16-32(23,33)19-39-24-13-22(5)34(17-24)29(37)40-30(6,7)8/h9,14,18,20-26H,1,10-13,15-17,19H2,2-8H3/t21-,22+,23+,24-,25-,26-,31+,32+,33+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 555.76 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101196150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).