(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane

C36H60S2 — CID 118860541

IUPAC(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
SMILESC1CCC(C2CCCC3SC4CCCC(C5CCCCC5)C4[C@@H]4CCCCC4SC4CCCCC4C32)CC1
InChIInChI=1S/C36H60S2/c1-3-13-25(14-4-1)27-19-11-23-33-35(27)29-17-7-9-21-31(29)37-32-22-10-8-18-30(32)36-28(20-12-24-34(36)38-33)26-15-5-2-6-16-26/h25-36H,1-24H2/t27?,28?,29-,30?,31?,32?,33?,34?,35?,36?/m1/s1
InChIKeyYYZOTYGEORKJQF-QYECVICXSA-N
MW557.01 g/mol
LogP11.31
Rot. Bonds2

About (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane

(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane (PubChem CID 118860541) has the molecular formula C36H60S2 and a molecular weight of 557.01 g/mol. Its IUPAC name is (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane.

Molecular Properties

Compound Name(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
PubChem CID118860541
Molecular FormulaC36H60S2
Molecular Weight557.01 g/mol
Exact Mass556.41
IUPAC Name(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
SMILESC1CCC(C2CCCC3SC4CCCC(C5CCCCC5)C4[C@@H]4CCCCC4SC4CCCCC4C32)CC1
InChIInChI=1S/C36H60S2/c1-3-13-25(14-4-1)27-19-11-23-33-35(27)29-17-7-9-21-31(29)37-32-22-10-8-18-30(32)36-28(20-12-24-34(36)38-33)26-15-5-2-6-16-26/h25-36H,1-24H2/t27?,28?,29-,30?,31?,32?,33?,34?,35?,36?/m1/s1
InChIKeyYYZOTYGEORKJQF-QYECVICXSA-N
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane?
The IUPAC name of (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane (CID 118860541) is (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane.
What is the SMILES notation for (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane?
The canonical SMILES for (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane is C1CCC(C2CCCC3SC4CCCC(C5CCCCC5)C4[C@@H]4CCCCC4SC4CCCCC4C32)CC1.
What is the InChIKey of (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane?
The InChIKey is YYZOTYGEORKJQF-QYECVICXSA-N. The full InChI is InChI=1S/C36H60S2/c1-3-13-25(14-4-1)27-19-11-23-33-35(27)29-17-7-9-21-31(29)37-32-22-10-8-18-30(32)36-28(20-12-24-34(36)38-33)26-15-5-2-6-16-26/h25-36H,1-24H2/t27?,28?,29-,30?,31?,32?,33?,34?,35?,36?/m1/s1.
What are the key properties of (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane?
(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane has a molecular weight of 557.01 g/mol, XLogP of 11.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane is sourced from PubChem (CID 118860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).