10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol

C35H47NOS2 — CID 163100984

IUPAC10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol
SMILESCC1CC=CC(C)(C2CC3CSSCC(C)NC4CCC(c5cc(O)cc(c5)CC(C3)C2)c2ccccc24)C1
InChIInChI=1S/C35H47NOS2/c1-23-7-6-12-35(3,20-23)29-16-25-13-26-15-28(19-30(37)18-26)31-10-11-34(33-9-5-4-8-32(31)33)36-24(2)21-38-39-22-27(14-25)17-29/h4-6,8-9,12,15,18-19,23-25,27,29,31,34,36-37H,7,10-11,13-14,16-17,20-22H2,1-3H3
InChIKeyUSBLETYKXZAUDL-UHFFFAOYSA-N
MW561.90 g/mol
LogP9.30
Rot. Bonds1

About 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol

10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol (PubChem CID 163100984) has the molecular formula C35H47NOS2 and a molecular weight of 561.90 g/mol. Its IUPAC name is 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol.

Molecular Properties

Compound Name10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol
PubChem CID163100984
Molecular FormulaC35H47NOS2
Molecular Weight561.90 g/mol
Exact Mass561.31
IUPAC Name10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol
SMILESCC1CC=CC(C)(C2CC3CSSCC(C)NC4CCC(c5cc(O)cc(c5)CC(C3)C2)c2ccccc24)C1
InChIInChI=1S/C35H47NOS2/c1-23-7-6-12-35(3,20-23)29-16-25-13-26-15-28(19-30(37)18-26)31-10-11-34(33-9-5-4-8-32(31)33)36-24(2)21-38-39-22-27(14-25)17-29/h4-6,8-9,12,15,18-19,23-25,27,29,31,34,36-37H,7,10-11,13-14,16-17,20-22H2,1-3H3
InChIKeyUSBLETYKXZAUDL-UHFFFAOYSA-N
XLogP9.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.90
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol?
The IUPAC name of 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol (CID 163100984) is 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol.
What is the SMILES notation for 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol?
The canonical SMILES for 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol is CC1CC=CC(C)(C2CC3CSSCC(C)NC4CCC(c5cc(O)cc(c5)CC(C3)C2)c2ccccc24)C1.
What is the InChIKey of 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol?
The InChIKey is USBLETYKXZAUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NOS2/c1-23-7-6-12-35(3,20-23)29-16-25-13-26-15-28(19-30(37)18-26)31-10-11-34(33-9-5-4-8-32(31)33)36-24(2)21-38-39-22-27(14-25)17-29/h4-6,8-9,12,15,18-19,23-25,27,29,31,34,36-37H,7,10-11,13-14,16-17,20-22H2,1-3H3.
What are the key properties of 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol?
10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol has a molecular weight of 561.90 g/mol, XLogP of 9.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol is sourced from PubChem (CID 163100984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).