(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C39H65NO7 — CID 71287601

About (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 71287601) has the molecular formula C39H65NO7 and a molecular weight of 659.95 g/mol. Its IUPAC name is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

• Compound Name: (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• PubChem CID: 71287601
• Molecular Formula: C39H65NO7
• Molecular Weight: 659.95 g/mol
• Exact Mass: 659.48
• IUPAC Name: (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• SMILES: CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6(C)COC6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C39H65NO7/c1-23-18-24(32(43-9)34(4,5)42)46-30-29(23)36(7)14-15-39-20-38(39)13-12-27(47-28-19-40(16-17-45-28)35(6)21-44-22-35)33(2,3)25(38)10-11-26(39)37(36,8)31(30)41/h23-32,41-42H,10-22H2,1-9H3/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,36-,37-,38?,39+/m1/s1
• InChIKey: UBHQFWMIYWCNTF-UYJVLJFWSA-N
• XLogP: 5.42
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.95
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 71287601) is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

What is the SMILES notation for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The canonical SMILES for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6(C)COC6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The InChIKey is UBHQFWMIYWCNTF-UYJVLJFWSA-N. The full InChI is InChI=1S/C39H65NO7/c1-23-18-24(32(43-9)34(4,5)42)46-30-29(23)36(7)14-15-39-20-38(39)13-12-27(47-28-19-40(16-17-45-28)35(6)21-44-22-35)33(2,3)25(38)10-11-26(39)37(36,8)31(30)41/h23-32,41-42H,10-22H2,1-9H3/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,36-,37-,38?,39+/m1/s1.

What are the key properties of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 659.95 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 71287601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).