1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one

C55H64N4O7S2 — CID 162824028

IUPAC1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
SMILESCCCCCC(C(=O)CCc1c(O)cc2c3c1CSSCC14CCC5c6c(ccc(c61)C(N)NC4)C(O)C#CC(C(O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)C(O)C1C=CC(C)CC1O
InChIInChI=1S/C55H64N4O7S2/c1-3-4-5-8-35(50(64)36-10-9-31(2)23-45(36)62)44(61)15-13-32-40-28-67-68-30-55-20-17-33-38-25-57-42-27-59(26-39(38)42)53-41(14-16-43(60)34-11-12-37(49(55)48(33)34)52(56)58-29-55)54(18-6-7-19-54)21-22-65-47(24-46(32)63)51(40)66-53/h9-12,24-27,31,33,35-36,41,43,45,50,52-53,57-58,60,62-64H,3-8,13,15,17-20,23,28-30,56H2,1-2H3
InChIKeyZBRJNHVJFJKDJL-UHFFFAOYSA-N
MW957.27 g/mol
LogP9.08
Rot. Bonds10

About 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one

1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one (PubChem CID 162824028) has the molecular formula C55H64N4O7S2 and a molecular weight of 957.27 g/mol. Its IUPAC name is 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one.

Molecular Properties

Compound Name1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
PubChem CID162824028
Molecular FormulaC55H64N4O7S2
Molecular Weight957.27 g/mol
Exact Mass956.42
IUPAC Name1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
SMILESCCCCCC(C(=O)CCc1c(O)cc2c3c1CSSCC14CCC5c6c(ccc(c61)C(N)NC4)C(O)C#CC(C(O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)C(O)C1C=CC(C)CC1O
InChIInChI=1S/C55H64N4O7S2/c1-3-4-5-8-35(50(64)36-10-9-31(2)23-45(36)62)44(61)15-13-32-40-28-67-68-30-55-20-17-33-38-25-57-42-27-59(26-39(38)42)53-41(14-16-43(60)34-11-12-37(49(55)48(33)34)52(56)58-29-55)54(18-6-7-19-54)21-22-65-47(24-46(32)63)51(40)66-53/h9-12,24-27,31,33,35-36,41,43,45,50,52-53,57-58,60,62-64H,3-8,13,15,17-20,23,28-30,56H2,1-2H3
InChIKeyZBRJNHVJFJKDJL-UHFFFAOYSA-N
XLogP9.08
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 59.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one 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 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
The IUPAC name of 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one (CID 162824028) is 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one.
What is the SMILES notation for 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
The canonical SMILES for 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one is CCCCCC(C(=O)CCc1c(O)cc2c3c1CSSCC14CCC5c6c(ccc(c61)C(N)NC4)C(O)C#CC(C(O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)C(O)C1C=CC(C)CC1O.
What is the InChIKey of 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
The InChIKey is ZBRJNHVJFJKDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N4O7S2/c1-3-4-5-8-35(50(64)36-10-9-31(2)23-45(36)62)44(61)15-13-32-40-28-67-68-30-55-20-17-33-38-25-57-42-27-59(26-39(38)42)53-41(14-16-43(60)34-11-12-37(49(55)48(33)34)52(56)58-29-55)54(18-6-7-19-54)21-22-65-47(24-46(32)63)51(40)66-53/h9-12,24-27,31,33,35-36,41,43,45,50,52-53,57-58,60,62-64H,3-8,13,15,17-20,23,28-30,56H2,1-2H3.
What are the key properties of 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one?
1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one has a molecular weight of 957.27 g/mol, XLogP of 9.08, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one is sourced from PubChem (CID 162824028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).