1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one

C51H61N4O5+ — CID 163125515

IUPAC1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
SMILESCCCCCC(C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=C5C[NH+]1C=C5N=C3)CCNC4N)C1(C#CO2)CCCC1)C(O)C1C=CC(C)CC1
InChIInChI=1S/C51H60N4O5/c1-3-4-5-8-39(48(58)34-13-9-32(2)10-14-34)45(57)18-11-33-12-20-46-47(27-33)60-50-42(51(24-26-59-46)22-6-7-23-51)17-19-44(56)37-15-16-38-36(21-25-53-49(38)52)40(37)28-35-29-54-43-31-55(50)30-41(35)43/h9,12-13,15-16,20,27,29,31-32,34,39,42,44,48-50,53,56,58H,3-8,10-11,14,18,21-23,25,28,30,52H2,1-2H3/p+1
InChIKeyDDKHNIIKRCZRRZ-UHFFFAOYSA-O
MW810.07 g/mol
LogP6.10
Rot. Bonds10

About 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one

1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one (PubChem CID 163125515) has the molecular formula C51H61N4O5+ and a molecular weight of 810.07 g/mol. Its IUPAC name is 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one.

Molecular Properties

Compound Name1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
PubChem CID163125515
Molecular FormulaC51H61N4O5+
Molecular Weight810.07 g/mol
Exact Mass809.46
IUPAC Name1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
SMILESCCCCCC(C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=C5C[NH+]1C=C5N=C3)CCNC4N)C1(C#CO2)CCCC1)C(O)C1C=CC(C)CC1
InChIInChI=1S/C51H60N4O5/c1-3-4-5-8-39(48(58)34-13-9-32(2)10-14-34)45(57)18-11-33-12-20-46-47(27-33)60-50-42(51(24-26-59-46)22-6-7-23-51)17-19-44(56)37-15-16-38-36(21-25-53-49(38)52)40(37)28-35-29-54-43-31-55(50)30-41(35)43/h9,12-13,15-16,20,27,29,31-32,34,39,42,44,48-50,53,56,58H,3-8,10-11,14,18,21-23,25,28,30,52H2,1-2H3/p+1
InChIKeyDDKHNIIKRCZRRZ-UHFFFAOYSA-O
XLogP6.10
TPSA130.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.07
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
The IUPAC name of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one (CID 163125515) is 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one.
What is the SMILES notation for 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
The canonical SMILES for 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one is CCCCCC(C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc4c(c3CC3=C5C[NH+]1C=C5N=C3)CCNC4N)C1(C#CO2)CCCC1)C(O)C1C=CC(C)CC1.
What is the InChIKey of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
The InChIKey is DDKHNIIKRCZRRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H60N4O5/c1-3-4-5-8-39(48(58)34-13-9-32(2)10-14-34)45(57)18-11-33-12-20-46-47(27-33)60-50-42(51(24-26-59-46)22-6-7-23-51)17-19-44(56)37-15-16-38-36(21-25-53-49(38)52)40(37)28-35-29-54-43-31-55(50)30-41(35)43/h9,12-13,15-16,20,27,29,31-32,34,39,42,44,48-50,53,56,58H,3-8,10-11,14,18,21-23,25,28,30,52H2,1-2H3/p+1.
What are the key properties of 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one has a molecular weight of 810.07 g/mol, XLogP of 6.10, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(22-amino-17-hydroxyspiro[3,10-dioxa-23,31-diaza-1-azoniaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-4-[hydroxy-(4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one is sourced from PubChem (CID 163125515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).