[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone

C40H60N2O7 — CID 58468932

About [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone

[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone (PubChem CID 58468932) has the molecular formula C40H60N2O7 and a molecular weight of 680.93 g/mol. Its IUPAC name is [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone
• PubChem CID: 58468932
• Molecular Formula: C40H60N2O7
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.44
• IUPAC Name: [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone
• SMILES: CC1C[C@H](C(O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34CC35CCC(OC3CN(C(=O)c6ccccn6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C40H60N2O7/c1-23-20-25(32(43)36(4,5)46)48-31-30(23)37(6)15-16-40-22-39(40)14-13-28(35(2,3)26(39)11-12-27(40)38(37,7)33(31)44)49-29-21-42(18-19-47-29)34(45)24-10-8-9-17-41-24/h8-10,17,23,25-33,43-44,46H,11-16,18-22H2,1-7H3/t23?,25-,26+,27+,28?,29?,30?,31+,32?,33+,37-,38-,39?,40+/m1/s1
• InChIKey: FMTGSAJXSZJHEW-QIDYJBIYSA-N
• XLogP: 5.21
• TPSA: 121.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone?

The IUPAC name of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone (CID 58468932) is [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone is CC1C[C@H](C(O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34CC35CCC(OC3CN(C(=O)c6ccccn6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

What is the InChIKey of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone?

The InChIKey is FMTGSAJXSZJHEW-QIDYJBIYSA-N. The full InChI is InChI=1S/C40H60N2O7/c1-23-20-25(32(43)36(4,5)46)48-31-30(23)37(6)15-16-40-22-39(40)14-13-28(35(2,3)26(39)11-12-27(40)38(37,7)33(31)44)49-29-21-42(18-19-47-29)34(45)24-10-8-9-17-41-24/h8-10,17,23,25-33,43-44,46H,11-16,18-22H2,1-7H3/t23?,25-,26+,27+,28?,29?,30?,31+,32?,33+,37-,38-,39?,40+/m1/s1.

What are the key properties of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone?

[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone has a molecular weight of 680.93 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 58468932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).