(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde

C38H51NO6 — CID 11961227

IUPAC(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)C(CC[C@@]3(C)C2CCC2Cc4c([nH]c5ccc6c(c45)C[C@@H]4[C@@H](C6=O)C(C)(C)OC4(C)C)[C@@]23C)O1
InChIInChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3/t19?,23-,25?,26-,27?,28+,30+,36+,37-,38-/m1/s1
InChIKeyPEJCOIYIVMELDV-DVCYXUSZSA-N
MW617.83 g/mol
LogP5.84
Rot. Bonds2

About (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde

(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde (PubChem CID 11961227) has the molecular formula C38H51NO6 and a molecular weight of 617.83 g/mol. Its IUPAC name is (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde
PubChem CID11961227
Molecular FormulaC38H51NO6
Molecular Weight617.83 g/mol
Exact Mass617.37
IUPAC Name(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)C(CC[C@@]3(C)C2CCC2Cc4c([nH]c5ccc6c(c45)C[C@@H]4[C@@H](C6=O)C(C)(C)OC4(C)C)[C@@]23C)O1
InChIInChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3/t19?,23-,25?,26-,27?,28+,30+,36+,37-,38-/m1/s1
InChIKeyPEJCOIYIVMELDV-DVCYXUSZSA-N
XLogP5.84
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde?
The IUPAC name of (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde (CID 11961227) is (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde.
What is the SMILES notation for (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde?
The canonical SMILES for (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde is CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)C(CC[C@@]3(C)C2CCC2Cc4c([nH]c5ccc6c(c45)C[C@@H]4[C@@H](C6=O)C(C)(C)OC4(C)C)[C@@]23C)O1.
What is the InChIKey of (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde?
The InChIKey is PEJCOIYIVMELDV-DVCYXUSZSA-N. The full InChI is InChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3/t19?,23-,25?,26-,27?,28+,30+,36+,37-,38-/m1/s1.
What are the key properties of (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde?
(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde has a molecular weight of 617.83 g/mol, XLogP of 5.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde is sourced from PubChem (CID 11961227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).