1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one

C44H50N4O6 — CID 163127599

IUPAC1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=CN=C5CN1C=C35)CCNC4N)C1(C#CO2)CCCC1
InChIInChI=1S/C44H50N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13,20,24-25,29,31,37,39,42-43,46,49,51-52H,2-6,8,14-16,18,21-23,26,45H2,1H3
InChIKeyDXLFSSQPTIPVEQ-UHFFFAOYSA-N
MW730.91 g/mol
LogP4.66
Rot. Bonds9

About 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one

1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one (PubChem CID 163127599) has the molecular formula C44H50N4O6 and a molecular weight of 730.91 g/mol. Its IUPAC name is 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one
PubChem CID163127599
Molecular FormulaC44H50N4O6
Molecular Weight730.91 g/mol
Exact Mass730.37
IUPAC Name1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=CN=C5CN1C=C35)CCNC4N)C1(C#CO2)CCCC1
InChIInChI=1S/C44H50N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13,20,24-25,29,31,37,39,42-43,46,49,51-52H,2-6,8,14-16,18,21-23,26,45H2,1H3
InChIKeyDXLFSSQPTIPVEQ-UHFFFAOYSA-N
XLogP4.66
TPSA149.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.91
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one?
The IUPAC name of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one (CID 163127599) is 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one.
What is the SMILES notation for 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one?
The canonical SMILES for 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=CN=C5CN1C=C35)CCNC4N)C1(C#CO2)CCCC1.
What is the InChIKey of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one?
The InChIKey is DXLFSSQPTIPVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13,20,24-25,29,31,37,39,42-43,46,49,51-52H,2-6,8,14-16,18,21-23,26,45H2,1H3.
What are the key properties of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one?
1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one has a molecular weight of 730.91 g/mol, XLogP of 4.66, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163127599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).