[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate

C41H55NO7 — CID 139583195

IUPAC[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@@H](C(C)(C)O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@@]21C=O
InChIInChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3/t21-,25+,27+,28-,29-,30+,33-,39-,40+,41-/m0/s1
InChIKeyPUDUYGKIVHTRTL-SKACZCJFSA-N
MW673.89 g/mol
LogP6.80
Rot. Bonds4

About [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate

[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate (PubChem CID 139583195) has the molecular formula C41H55NO7 and a molecular weight of 673.89 g/mol. Its IUPAC name is [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate
PubChem CID139583195
Molecular FormulaC41H55NO7
Molecular Weight673.89 g/mol
Exact Mass673.40
IUPAC Name[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@@H](C(C)(C)O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@@]21C=O
InChIInChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3/t21-,25+,27+,28-,29-,30+,33-,39-,40+,41-/m0/s1
InChIKeyPUDUYGKIVHTRTL-SKACZCJFSA-N
XLogP6.80
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.89
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate?
The IUPAC name of [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate (CID 139583195) is [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate.
What is the SMILES notation for [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate?
The canonical SMILES for [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate is CCC(=O)O[C@@H]1C[C@@H](C(C)(C)O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@@]21C=O.
What is the InChIKey of [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate?
The InChIKey is PUDUYGKIVHTRTL-SKACZCJFSA-N. The full InChI is InChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3/t21-,25+,27+,28-,29-,30+,33-,39-,40+,41-/m0/s1.
What are the key properties of [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate?
[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate has a molecular weight of 673.89 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-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-tetraen-10-yl] propanoate is sourced from PubChem (CID 139583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).