2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde

C62H87N3O9 — CID 163022341

IUPAC2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde
SMILESCCCCCC(C)C1CC2C=CC1CC(O)CC1(CCCC1CC=O)C/N=C(\N)NCCC1C(CO)CCCC1Oc1cc(ccc1O)C1Oc3cc(OC)c4c(c3CC1O)C2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C62H87N3O9/c1-6-7-8-11-37(4)47-26-39-16-15-38(47)25-45(68)33-62(21-10-13-44(62)20-23-66)35-65-61(63)64-22-19-46-41(34-67)12-9-14-54(46)73-56-30-40(17-18-51(56)69)60-53(71)31-50-55(74-60)32-57(72-5)59-49-28-43(24-36(2)3)52(70)29-42(49)27-48(39)58(50)59/h15-18,23,28-30,32,36-39,41,44-48,53-54,60,67-71H,6-14,19-22,24-27,31,33-35H2,1-5H3,(H3,63,64,65)
InChIKeyDZGWRDNVLKJPOD-UHFFFAOYSA-N
MW1018.39 g/mol
LogP10.65
Rot. Bonds11

About 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde

2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde (PubChem CID 163022341) has the molecular formula C62H87N3O9 and a molecular weight of 1018.39 g/mol. Its IUPAC name is 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde.

Molecular Properties

Compound Name2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde
PubChem CID163022341
Molecular FormulaC62H87N3O9
Molecular Weight1018.39 g/mol
Exact Mass1017.64
IUPAC Name2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde
SMILESCCCCCC(C)C1CC2C=CC1CC(O)CC1(CCCC1CC=O)C/N=C(\N)NCCC1C(CO)CCCC1Oc1cc(ccc1O)C1Oc3cc(OC)c4c(c3CC1O)C2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C62H87N3O9/c1-6-7-8-11-37(4)47-26-39-16-15-38(47)25-45(68)33-62(21-10-13-44(62)20-23-66)35-65-61(63)64-22-19-46-41(34-67)12-9-14-54(46)73-56-30-40(17-18-51(56)69)60-53(71)31-50-55(74-60)32-57(72-5)59-49-28-43(24-36(2)3)52(70)29-42(49)27-48(39)58(50)59/h15-18,23,28-30,32,36-39,41,44-48,53-54,60,67-71H,6-14,19-22,24-27,31,33-35H2,1-5H3,(H3,63,64,65)
InChIKeyDZGWRDNVLKJPOD-UHFFFAOYSA-N
XLogP10.65
TPSA196.32 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.39
LogP ≤ 510.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde?
The IUPAC name of 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde (CID 163022341) is 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde.
What is the SMILES notation for 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde?
The canonical SMILES for 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde is CCCCCC(C)C1CC2C=CC1CC(O)CC1(CCCC1CC=O)C/N=C(\N)NCCC1C(CO)CCCC1Oc1cc(ccc1O)C1Oc3cc(OC)c4c(c3CC1O)C2Cc1cc(O)c(CC(C)C)cc1-4.
What is the InChIKey of 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde?
The InChIKey is DZGWRDNVLKJPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H87N3O9/c1-6-7-8-11-37(4)47-26-39-16-15-38(47)25-45(68)33-62(21-10-13-44(62)20-23-66)35-65-61(63)64-22-19-46-41(34-67)12-9-14-54(46)73-56-30-40(17-18-51(56)69)60-53(71)31-50-55(74-60)32-57(72-5)59-49-28-43(24-36(2)3)52(70)29-42(49)27-48(39)58(50)59/h15-18,23,28-30,32,36-39,41,44-48,53-54,60,67-71H,6-14,19-22,24-27,31,33-35H2,1-5H3,(H3,63,64,65).
What are the key properties of 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde?
2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde has a molecular weight of 1018.39 g/mol, XLogP of 10.65, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[33-amino-44-heptan-2-yl-6,16,21,38-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,2'-cyclopentane]-1'-yl]acetaldehyde is sourced from PubChem (CID 163022341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).