(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione

C69H122N2O36S2 — CID 102300034

About (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione

(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione (PubChem CID 102300034) has the molecular formula C69H122N2O36S2 and a molecular weight of 1619.85 g/mol. Its IUPAC name is (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione.

Molecular Properties

• Compound Name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione
• PubChem CID: 102300034
• Molecular Formula: C69H122N2O36S2
• Molecular Weight: 1619.85 g/mol
• Exact Mass: 1618.72
• IUPAC Name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione
• SMILES: COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@H](NC(=O)CCSSCCC(=O)N[C@@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
• InChI: InChI=1S/C69H122N2O36S2/c1-74-26-33-42-49(81-8)57(89-16)64(96-33)103-44-35(28-76-3)98-66(59(91-18)51(44)83-10)105-46-37(30-78-5)100-68(61(93-20)53(46)85-12)107-48-39(32-80-7)101-69(62(94-21)55(48)87-14)106-47-38(31-79-6)99-67(60(92-19)54(47)86-13)104-45-36(29-77-4)97-65(58(90-17)52(45)84-11)102-43-34(27-75-2)95-63(56(88-15)50(43)82-9)71-41(73)23-25-109-108-24-22-40(72)70-42/h33-39,42-69H,22-32H2,1-21H3,(H,70,72)(H,71,73)/t33-,34-,35-,36-,37-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m1/s1
• InChIKey: IWGNVRGDNCGYFI-XLNBUVQOSA-N
• XLogP: -1.12
• TPSA: 372.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1619.85
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione?

The IUPAC name of (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione (CID 102300034) is (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione.

What is the SMILES notation for (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione?

The canonical SMILES for (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@H](NC(=O)CCSSCCC(=O)N[C@@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.

What is the InChIKey of (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione?

The InChIKey is IWGNVRGDNCGYFI-XLNBUVQOSA-N. The full InChI is InChI=1S/C69H122N2O36S2/c1-74-26-33-42-49(81-8)57(89-16)64(96-33)103-44-35(28-76-3)98-66(59(91-18)51(44)83-10)105-46-37(30-78-5)100-68(61(93-20)53(46)85-12)107-48-39(32-80-7)101-69(62(94-21)55(48)87-14)106-47-38(31-79-6)99-67(60(92-19)54(47)86-13)104-45-36(29-77-4)97-65(58(90-17)52(45)84-11)102-43-34(27-75-2)95-63(56(88-15)50(43)82-9)71-41(73)23-25-109-108-24-22-40(72)70-42/h33-39,42-69H,22-32H2,1-21H3,(H,70,72)(H,71,73)/t33-,34-,35-,36-,37-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m1/s1.

What are the key properties of (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione?

(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione has a molecular weight of 1619.85 g/mol, XLogP of -1.12, 28 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31S,42R,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R,57S,58R)-45,46,47,48,49,50,51,52,53,54,55,56,57,58-tetradecamethoxy-5,10,15,20,25,30,44-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,43-tridecaoxa-36,37-dithia-32,41-diazaoctacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31]octapentacontane-33,40-dione is sourced from PubChem (CID 102300034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).