5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one

C55H62N4O7S2 — CID 162995527

IUPAC5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
SMILESNC1NCC23CCC4c5c(ccc1c52)C(O)C#CC1C(Oc2c(cc(O)c(CCC(=O)CC(O)C5C=CC(C6CCCCC6)CC5O)c2CSSC3)OC#CC12CCCC2)n1cc2[nH]cc4c2c1
InChIInChI=1S/C55H62N4O7S2/c56-52-38-13-12-37-44(61)15-14-42-53-59-26-40-39(25-57-43(40)27-59)35-16-19-55(29-58-52,50(38)49(35)37)30-68-67-28-41-34(47(64)24-48(51(41)66-53)65-21-20-54(42)17-4-5-18-54)11-9-33(60)23-46(63)36-10-8-32(22-45(36)62)31-6-2-1-3-7-31/h8,10,12-13,24-27,31-32,35-36,42,44-46,52-53,57-58,61-64H,1-7,9,11,16-19,22-23,28-30,56H2
InChIKeyGEUNEKQWQQZVKQ-UHFFFAOYSA-N
MW955.26 g/mol
LogP8.84
Rot. Bonds7

About 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one

5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one (PubChem CID 162995527) has the molecular formula C55H62N4O7S2 and a molecular weight of 955.26 g/mol. Its IUPAC name is 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one.

Molecular Properties

Compound Name5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
PubChem CID162995527
Molecular FormulaC55H62N4O7S2
Molecular Weight955.26 g/mol
Exact Mass954.41
IUPAC Name5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
SMILESNC1NCC23CCC4c5c(ccc1c52)C(O)C#CC1C(Oc2c(cc(O)c(CCC(=O)CC(O)C5C=CC(C6CCCCC6)CC5O)c2CSSC3)OC#CC12CCCC2)n1cc2[nH]cc4c2c1
InChIInChI=1S/C55H62N4O7S2/c56-52-38-13-12-37-44(61)15-14-42-53-59-26-40-39(25-57-43(40)27-59)35-16-19-55(29-58-52,50(38)49(35)37)30-68-67-28-41-34(47(64)24-48(51(41)66-53)65-21-20-54(42)17-4-5-18-54)11-9-33(60)23-46(63)36-10-8-32(22-45(36)62)31-6-2-1-3-7-31/h8,10,12-13,24-27,31-32,35-36,42,44-46,52-53,57-58,61-64H,1-7,9,11,16-19,22-23,28-30,56H2
InChIKeyGEUNEKQWQQZVKQ-UHFFFAOYSA-N
XLogP8.84
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.26
LogP ≤ 58.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
The IUPAC name of 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one (CID 162995527) is 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one.
What is the SMILES notation for 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
The canonical SMILES for 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one is NC1NCC23CCC4c5c(ccc1c52)C(O)C#CC1C(Oc2c(cc(O)c(CCC(=O)CC(O)C5C=CC(C6CCCCC6)CC5O)c2CSSC3)OC#CC12CCCC2)n1cc2[nH]cc4c2c1.
What is the InChIKey of 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
The InChIKey is GEUNEKQWQQZVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N4O7S2/c56-52-38-13-12-37-44(61)15-14-42-53-59-26-40-39(25-57-43(40)27-59)35-16-19-55(29-58-52,50(38)49(35)37)30-68-67-28-41-34(47(64)24-48(51(41)66-53)65-21-20-54(42)17-4-5-18-54)11-9-33(60)23-46(63)36-10-8-32(22-45(36)62)31-6-2-1-3-7-31/h8,10,12-13,24-27,31-32,35-36,42,44-46,52-53,57-58,61-64H,1-7,9,11,16-19,22-23,28-30,56H2.
What are the key properties of 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one has a molecular weight of 955.26 g/mol, XLogP of 8.84, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one is sourced from PubChem (CID 162995527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).