decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate

C75H85N15O30S10 — CID 177482627

About decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate

decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate (PubChem CID 177482627) has the molecular formula C75H85N15O30S10 and a molecular weight of 1997.25 g/mol. Its IUPAC name is decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate.

Molecular Properties

• Compound Name: decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate
• PubChem CID: 177482627
• Molecular Formula: C75H85N15O30S10
• Molecular Weight: 1997.25 g/mol
• Exact Mass: 1995.28
• IUPAC Name: decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate
• SMILES: COC(=O)[C@@H]1CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N1
• InChI: InChI=1S/C75H85N15O30S10/c1-111-66(101)46-26-121-122-27-47(67(102)112-2)82-58(93)38-18-12-19-39(77-38)59(94)84-50(70(105)115-5)30-125-126-31-51(71(106)116-6)86-62(97)42-22-14-23-43(79-42)63(98)88-54(74(109)119-9)34-129-130-35-55(75(110)120-10)90-65(100)45-25-15-24-44(80-45)64(99)89-53(73(108)118-8)33-128-127-32-52(72(107)117-7)87-61(96)41-21-13-20-40(78-41)60(95)85-49(69(104)114-4)29-124-123-28-48(68(103)113-3)83-57(92)37-17-11-16-36(76-37)56(91)81-46/h11-25,46-55H,26-35H2,1-10H3,(H,81,91)(H,82,93)(H,83,92)(H,84,94)(H,85,95)(H,86,97)(H,87,96)(H,88,98)(H,89,99)(H,90,100)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: BQJFTDIAYPFROS-CXLWOFLVSA-N
• XLogP: 0.10
• TPSA: 618.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.25
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate?

The IUPAC name of decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate (CID 177482627) is decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate.

What is the SMILES notation for decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate?

The canonical SMILES for decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate is COC(=O)[C@@H]1CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N[C@H](C(=O)OC)CSSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N1.

What is the InChIKey of decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate?

The InChIKey is BQJFTDIAYPFROS-CXLWOFLVSA-N. The full InChI is InChI=1S/C75H85N15O30S10/c1-111-66(101)46-26-121-122-27-47(67(102)112-2)82-58(93)38-18-12-19-39(77-38)59(94)84-50(70(105)115-5)30-125-126-31-51(71(106)116-6)86-62(97)42-22-14-23-43(79-42)63(98)88-54(74(109)119-9)34-129-130-35-55(75(110)120-10)90-65(100)45-25-15-24-44(80-45)64(99)89-53(73(108)118-8)33-128-127-32-52(72(107)117-7)87-61(96)41-21-13-20-40(78-41)60(95)85-49(69(104)114-4)29-124-123-28-48(68(103)113-3)83-57(92)37-17-11-16-36(76-37)56(91)81-46/h11-25,46-55H,26-35H2,1-10H3,(H,81,91)(H,82,93)(H,83,92)(H,84,94)(H,85,95)(H,86,97)(H,87,96)(H,88,98)(H,89,99)(H,90,100)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate?

decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate has a molecular weight of 1997.25 g/mol, XLogP of 0.10, 10 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate is sourced from PubChem (CID 177482627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).