5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one

C53H60N4O7 — CID 163157155

IUPAC5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
SMILESNC1NCC2CCC3C4=CN=C5CN(C=C45)C4Oc5cc(CCC(=O)CC(O)C6C=CC(C7CCCCC7)CC6O)c(O)cc5OC#CC5(CCCC5)C4C#CC(O)c4ccc1c2c43
InChIInChI=1S/C53H60N4O7/c54-51-38-15-14-37-43(59)17-16-41-52(57-28-40-39(27-55-42(40)29-57)35-12-10-33(26-56-51)49(38)50(35)37)64-48-23-32(44(60)25-47(48)63-21-20-53(41)18-4-5-19-53)8-11-34(58)24-46(62)36-13-9-31(22-45(36)61)30-6-2-1-3-7-30/h9,13-15,23,25,27-28,30-31,33,35-36,41,43,45-46,51-52,56,59-62H,1-8,10-12,18-19,22,24,26,29,54H2
InChIKeyPONJYDWJVCQKKO-UHFFFAOYSA-N
MW865.08 g/mol
LogP6.82
Rot. Bonds7

About 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one

5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one (PubChem CID 163157155) has the molecular formula C53H60N4O7 and a molecular weight of 865.08 g/mol. Its IUPAC name is 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one.

Molecular Properties

Compound Name5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
PubChem CID163157155
Molecular FormulaC53H60N4O7
Molecular Weight865.08 g/mol
Exact Mass864.45
IUPAC Name5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
SMILESNC1NCC2CCC3C4=CN=C5CN(C=C45)C4Oc5cc(CCC(=O)CC(O)C6C=CC(C7CCCCC7)CC6O)c(O)cc5OC#CC5(CCCC5)C4C#CC(O)c4ccc1c2c43
InChIInChI=1S/C53H60N4O7/c54-51-38-15-14-37-43(59)17-16-41-52(57-28-40-39(27-55-42(40)29-57)35-12-10-33(26-56-51)49(38)50(35)37)64-48-23-32(44(60)25-47(48)63-21-20-53(41)18-4-5-19-53)8-11-34(58)24-46(62)36-13-9-31(22-45(36)61)30-6-2-1-3-7-30/h9,13-15,23,25,27-28,30-31,33,35-36,41,43,45-46,51-52,56,59-62H,1-8,10-12,18-19,22,24,26,29,54H2
InChIKeyPONJYDWJVCQKKO-UHFFFAOYSA-N
XLogP6.82
TPSA170.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500865.08
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-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-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
The IUPAC name of 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one (CID 163157155) is 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one.
What is the SMILES notation for 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
The canonical SMILES for 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one is NC1NCC2CCC3C4=CN=C5CN(C=C45)C4Oc5cc(CCC(=O)CC(O)C6C=CC(C7CCCCC7)CC6O)c(O)cc5OC#CC5(CCCC5)C4C#CC(O)c4ccc1c2c43.
What is the InChIKey of 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
The InChIKey is PONJYDWJVCQKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N4O7/c54-51-38-15-14-37-43(59)17-16-41-52(57-28-40-39(27-55-42(40)29-57)35-12-10-33(26-56-51)49(38)50(35)37)64-48-23-32(44(60)25-47(48)63-21-20-53(41)18-4-5-19-53)8-11-34(58)24-46(62)36-13-9-31(22-45(36)61)30-6-2-1-3-7-30/h9,13-15,23,25,27-28,30-31,33,35-36,41,43,45-46,51-52,56,59-62H,1-8,10-12,18-19,22,24,26,29,54H2.
What are the key properties of 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one?
5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one has a molecular weight of 865.08 g/mol, XLogP of 6.82, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one is sourced from PubChem (CID 163157155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).