(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol

C38H53NO6 — CID 166781560

IUPAC(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol
SMILESCC1(C)C=C2c3cc4[nH]c5c(c4cc3CC2C(C)(C)O1)CCCCC1(O)C23OC2C(O)C(C(C)(C)O)OC3CC[C@]1(C)C5(C)C
InChIInChI=1S/C38H53NO6/c1-32(2)19-24-22-18-26-23(16-20(22)17-25(24)35(7,8)45-32)21-12-10-11-14-37(42)36(9,33(3,4)29(21)39-26)15-13-27-38(37)31(44-38)28(40)30(43-27)34(5,6)41/h16,18-19,25,27-28,30-31,39-42H,10-15,17H2,1-9H3/t25?,27?,28?,30?,31?,36-,37?,38?/m1/s1
InChIKeyRAOMGZNRQDBBSP-VEMIIGTKSA-N
MW619.84 g/mol
LogP5.88
Rot. Bonds1

About (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol

(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol (PubChem CID 166781560) has the molecular formula C38H53NO6 and a molecular weight of 619.84 g/mol. Its IUPAC name is (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol.

Molecular Properties

Compound Name(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol
PubChem CID166781560
Molecular FormulaC38H53NO6
Molecular Weight619.84 g/mol
Exact Mass619.39
IUPAC Name(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol
SMILESCC1(C)C=C2c3cc4[nH]c5c(c4cc3CC2C(C)(C)O1)CCCCC1(O)C23OC2C(O)C(C(C)(C)O)OC3CC[C@]1(C)C5(C)C
InChIInChI=1S/C38H53NO6/c1-32(2)19-24-22-18-26-23(16-20(22)17-25(24)35(7,8)45-32)21-12-10-11-14-37(42)36(9,33(3,4)29(21)39-26)15-13-27-38(37)31(44-38)28(40)30(43-27)34(5,6)41/h16,18-19,25,27-28,30-31,39-42H,10-15,17H2,1-9H3/t25?,27?,28?,30?,31?,36-,37?,38?/m1/s1
InChIKeyRAOMGZNRQDBBSP-VEMIIGTKSA-N
XLogP5.88
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.84
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol?
The IUPAC name of (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol (CID 166781560) is (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol.
What is the SMILES notation for (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol?
The canonical SMILES for (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol is CC1(C)C=C2c3cc4[nH]c5c(c4cc3CC2C(C)(C)O1)CCCCC1(O)C23OC2C(O)C(C(C)(C)O)OC3CC[C@]1(C)C5(C)C.
What is the InChIKey of (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol?
The InChIKey is RAOMGZNRQDBBSP-VEMIIGTKSA-N. The full InChI is InChI=1S/C38H53NO6/c1-32(2)19-24-22-18-26-23(16-20(22)17-25(24)35(7,8)45-32)21-12-10-11-14-37(42)36(9,33(3,4)29(21)39-26)15-13-27-38(37)31(44-38)28(40)30(43-27)34(5,6)41/h16,18-19,25,27-28,30-31,39-42H,10-15,17H2,1-9H3/t25?,27?,28?,30?,31?,36-,37?,38?/m1/s1.
What are the key properties of (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol?
(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol has a molecular weight of 619.84 g/mol, XLogP of 5.88, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol is sourced from PubChem (CID 166781560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).