(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium

C62H63Cl3N6O2S4Y — CID 161175017

IUPAC(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium
SMILESC.CCSc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1N(C)CC3.CN1CCc2cc(Cl)c3[nH]c(=O)sc3c2[C@H]2c3ccccc3CC[C@@H]21.O=c1[nH]c2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1NCC3.[Y]
InChIInChI=1S/C22H23ClN2S2.C20H19ClN2OS.C19H17ClN2OS.CH4.Y/c1-3-26-22-24-20-16(23)12-14-10-11-25(2)17-9-8-13-6-4-5-7-15(13)19(17)18(14)21(20)27-22;1-23-9-8-12-10-14(21)18-19(25-20(24)22-18)16(12)17-13-5-3-2-4-11(13)6-7-15(17)23;20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(23)24-18;;/h4-7,12,17,19H,3,8-11H2,1-2H3;2-5,10,15,17H,6-9H2,1H3,(H,22,24);1-4,9,14,16,21H,5-8H2,(H,22,23);1H4;/t17-,19-;15-,17-;14-,16-;;/m000../s1
InChIKeyURRNFKOAHKEADG-ZNNPLQFISA-N
MW1247.76 g/mol
LogP14.64
Rot. Bonds2

About (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium

(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium (PubChem CID 161175017) has the molecular formula C62H63Cl3N6O2S4Y and a molecular weight of 1247.76 g/mol. Its IUPAC name is (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium.

Molecular Properties

Compound Name(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium
PubChem CID161175017
Molecular FormulaC62H63Cl3N6O2S4Y
Molecular Weight1247.76 g/mol
Exact Mass1245.20
IUPAC Name(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium
SMILESC.CCSc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1N(C)CC3.CN1CCc2cc(Cl)c3[nH]c(=O)sc3c2[C@H]2c3ccccc3CC[C@@H]21.O=c1[nH]c2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1NCC3.[Y]
InChIInChI=1S/C22H23ClN2S2.C20H19ClN2OS.C19H17ClN2OS.CH4.Y/c1-3-26-22-24-20-16(23)12-14-10-11-25(2)17-9-8-13-6-4-5-7-15(13)19(17)18(14)21(20)27-22;1-23-9-8-12-10-14(21)18-19(25-20(24)22-18)16(12)17-13-5-3-2-4-11(13)6-7-15(17)23;20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(23)24-18;;/h4-7,12,17,19H,3,8-11H2,1-2H3;2-5,10,15,17H,6-9H2,1H3,(H,22,24);1-4,9,14,16,21H,5-8H2,(H,22,23);1H4;/t17-,19-;15-,17-;14-,16-;;/m000../s1
InChIKeyURRNFKOAHKEADG-ZNNPLQFISA-N
XLogP14.64
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.76
LogP ≤ 514.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium?
The IUPAC name of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium (CID 161175017) is (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium.
What is the SMILES notation for (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium?
The canonical SMILES for (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium is C.CCSc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1N(C)CC3.CN1CCc2cc(Cl)c3[nH]c(=O)sc3c2[C@H]2c3ccccc3CC[C@@H]21.O=c1[nH]c2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1NCC3.[Y].
What is the InChIKey of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium?
The InChIKey is URRNFKOAHKEADG-ZNNPLQFISA-N. The full InChI is InChI=1S/C22H23ClN2S2.C20H19ClN2OS.C19H17ClN2OS.CH4.Y/c1-3-26-22-24-20-16(23)12-14-10-11-25(2)17-9-8-13-6-4-5-7-15(13)19(17)18(14)21(20)27-22;1-23-9-8-12-10-14(21)18-19(25-20(24)22-18)16(12)17-13-5-3-2-4-11(13)6-7-15(17)23;20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(23)24-18;;/h4-7,12,17,19H,3,8-11H2,1-2H3;2-5,10,15,17H,6-9H2,1H3,(H,22,24);1-4,9,14,16,21H,5-8H2,(H,22,23);1H4;/t17-,19-;15-,17-;14-,16-;;/m000../s1.
What are the key properties of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium?
(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium has a molecular weight of 1247.76 g/mol, XLogP of 14.64, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene;(1R,14S)-8-chloro-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;(1R,14S)-8-chloro-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,7,9,17,19,21-hexaen-5-one;methane;yttrium is sourced from PubChem (CID 161175017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).