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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one

C49H58N4O5 — CID 163136567

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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one
SMILESCCCCCC(O)C(CCCCC)C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=C5CN1C=C5N=C3)CC=NC4N)C1(C#CO2)CCCC1
InChIInChI=1S/C49H58N4O5/c1-3-5-7-11-37(42(54)12-8-6-4-2)44(56)18-13-32-14-20-45-46(27-32)58-48-40(49(24-26-57-45)22-9-10-23-49)17-19-43(55)35-15-16-36-34(21-25-51-47(36)50)38(35)28-33-29-52-41-31-53(48)30-39(33)41/h14-16,20,25,27,29,31,37,40,42-43,47-48,54-55H,3-13,18,21-23,28,30,50H2,1-2H3
InChIKeyIEBYSUJKWMAMPK-UHFFFAOYSA-N
MW783.03 g/mol
LogP7.98
Rot. Bonds13

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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one (PubChem CID 163136567) has the molecular formula C49H58N4O5 and a molecular weight of 783.03 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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one
PubChem CID163136567
Molecular FormulaC49H58N4O5
Molecular Weight783.03 g/mol
Exact Mass782.44
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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one
SMILESCCCCCC(O)C(CCCCC)C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=C5CN1C=C5N=C3)CC=NC4N)C1(C#CO2)CCCC1
InChIInChI=1S/C49H58N4O5/c1-3-5-7-11-37(42(54)12-8-6-4-2)44(56)18-13-32-14-20-45-46(27-32)58-48-40(49(24-26-57-45)22-9-10-23-49)17-19-43(55)35-15-16-36-34(21-25-51-47(36)50)38(35)28-33-29-52-41-31-53(48)30-39(33)41/h14-16,20,25,27,29,31,37,40,42-43,47-48,54-55H,3-13,18,21-23,28,30,50H2,1-2H3
InChIKeyIEBYSUJKWMAMPK-UHFFFAOYSA-N
XLogP7.98
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one (CID 163136567) 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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one is CCCCCC(O)C(CCCCC)C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=C5CN1C=C5N=C3)CC=NC4N)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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one?
The InChIKey is IEBYSUJKWMAMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N4O5/c1-3-5-7-11-37(42(54)12-8-6-4-2)44(56)18-13-32-14-20-45-46(27-32)58-48-40(49(24-26-57-45)22-9-10-23-49)17-19-43(55)35-15-16-36-34(21-25-51-47(36)50)38(35)28-33-29-52-41-31-53(48)30-39(33)41/h14-16,20,25,27,29,31,37,40,42-43,47-48,54-55H,3-13,18,21-23,28,30,50H2,1-2H3.
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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one has a molecular weight of 783.03 g/mol, XLogP of 7.98, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 163136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).