(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C31H53NO3 — CID 58469640

About (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 58469640) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

• Compound Name: (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
• PubChem CID: 58469640
• Molecular Formula: C31H53NO3
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.40
• IUPAC Name: (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
• SMILES: C[C@@H]1C[C@H](CNC(C)(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C31H53NO3/c1-18-15-19(16-32-26(2,3)4)35-24-23(18)28(7)13-14-31-17-30(31)12-11-22(33)27(5,6)20(30)9-10-21(31)29(28,8)25(24)34/h18-25,32-34H,9-17H2,1-8H3/t18-,19-,20?,21?,22+,23+,24+,25+,28-,29-,30-,31+/m1/s1
• InChIKey: HXTOTFAOXAPHFY-OWRJSDFBSA-N
• XLogP: 5.55
• TPSA: 61.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 58469640) is (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

What is the SMILES notation for (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The canonical SMILES for (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is C[C@@H]1C[C@H](CNC(C)(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The InChIKey is HXTOTFAOXAPHFY-OWRJSDFBSA-N. The full InChI is InChI=1S/C31H53NO3/c1-18-15-19(16-32-26(2,3)4)35-24-23(18)28(7)13-14-31-17-30(31)12-11-22(33)27(5,6)20(30)9-10-21(31)29(28,8)25(24)34/h18-25,32-34H,9-17H2,1-8H3/t18-,19-,20?,21?,22+,23+,24+,25+,28-,29-,30-,31+/m1/s1.

What are the key properties of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 487.77 g/mol, XLogP of 5.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 58469640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).