tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate

C41H66N2O7 — CID 144551272

About tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate

tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate (PubChem CID 144551272) has the molecular formula C41H66N2O7 and a molecular weight of 698.99 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
• PubChem CID: 144551272
• Molecular Formula: C41H66N2O7
• Molecular Weight: 698.99 g/mol
• Exact Mass: 698.49
• IUPAC Name: tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
• SMILES: C=C(C)[C@@H](OC(=O)NC)C1C[C@@H](C)[C@H]2C(C[C@@]3(C)C4CC[C@H]5C(C)(C)[C@@H](OC6CN(C(=O)OC(C)(C)C)CCO6)CCC56C[C@@]46CCC23C)O1
• InChI: InChI=1S/C41H66N2O7/c1-24(2)33(49-34(44)42-11)26-20-25(3)32-27(47-26)21-39(10)29-13-12-28-37(7,8)30(14-15-40(28)23-41(29,40)17-16-38(32,39)9)48-31-22-43(18-19-46-31)35(45)50-36(4,5)6/h25-33H,1,12-23H2,2-11H3,(H,42,44)/t25-,26?,27?,28+,29?,30+,31?,32+,33-,38?,39+,40?,41+/m1/s1
• InChIKey: IOEYURJFGYVEKG-HTRBJSQHSA-N
• XLogP: 8.11
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.99
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate (CID 144551272) is tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate is C=C(C)[C@@H](OC(=O)NC)C1C[C@@H](C)[C@H]2C(C[C@@]3(C)C4CC[C@H]5C(C)(C)[C@@H](OC6CN(C(=O)OC(C)(C)C)CCO6)CCC56C[C@@]46CCC23C)O1.

What is the InChIKey of tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

The InChIKey is IOEYURJFGYVEKG-HTRBJSQHSA-N. The full InChI is InChI=1S/C41H66N2O7/c1-24(2)33(49-34(44)42-11)26-20-25(3)32-27(47-26)21-39(10)29-13-12-28-37(7,8)30(14-15-40(28)23-41(29,40)17-16-38(32,39)9)48-31-22-43(18-19-46-31)35(45)50-36(4,5)6/h25-33H,1,12-23H2,2-11H3,(H,42,44)/t25-,26?,27?,28+,29?,30+,31?,32+,33-,38?,39+,40?,41+/m1/s1.

What are the key properties of tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate has a molecular weight of 698.99 g/mol, XLogP of 8.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(1S,5R,6R,12S,16R,18S)-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)prop-2-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate is sourced from PubChem (CID 144551272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).