(1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione

C83H91N3O8S4 — CID 163102860

About (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione

(1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione (PubChem CID 163102860) has the molecular formula C83H91N3O8S4 and a molecular weight of 1386.92 g/mol. Its IUPAC name is (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione.

Molecular Properties

• Compound Name: (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione
• PubChem CID: 163102860
• Molecular Formula: C83H91N3O8S4
• Molecular Weight: 1386.92 g/mol
• Exact Mass: 1385.57
• IUPAC Name: (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione
• SMILES: NC(N)c1cc2c3cc1CSSC[C@H]1C[C@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@@]1(O)[C@@H]1C=C2CC#C[C@H]3C[C@H]5CC[C@]67C=C[C@@](C[C@@H]24)(C[C@]5(O)[C@@H]2CCC4(CCCC4)[C@H]23)[C@@H]6Cc2ccccc2[C@H](CO)[C@H]7CSS1
• InChI: InChI=1S/C83H91N3O8S4/c84-77(85)62-36-51-8-6-12-69-60(22-31-86-69)72(91)40-63-61(51)37-55(62)44-95-96-45-57-41-79(26-20-58(88)16-13-49-15-18-71(90)73(34-49)94-32-23-50-14-17-70(89)64(63)33-50)47-83(57,93)75-39-53-9-5-10-54-35-56-19-28-81-30-29-80(42-67(53)79,48-82(56,92)66-21-27-78(76(54)66)24-3-4-25-78)74(81)38-52-7-1-2-11-59(52)65(43-87)68(81)46-97-98-75/h1-2,7,11,14-15,17-18,20,22,26,29-31,33-34,36-37,39,54,56-57,63,65-68,74-77,86-87,89-90,92-93H,3-4,9,12-13,16,19,21,23-25,27-28,32,35,38,40-48,84-85H2/b26-20+/t54-,56+,57+,63+,65-,66+,67-,68+,74-,75-,76-,79+,80+,81+,82+,83-/m0/s1
• InChIKey: SJEGGGIBKYTPBY-IQISCDRVSA-N
• XLogP: 14.72
• TPSA: 212.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.92
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione?

The IUPAC name of (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione (CID 163102860) is (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione.

What is the SMILES notation for (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione?

The canonical SMILES for (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione is NC(N)c1cc2c3cc1CSSC[C@H]1C[C@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@@]1(O)[C@@H]1C=C2CC#C[C@H]3C[C@H]5CC[C@]67C=C[C@@](C[C@@H]24)(C[C@]5(O)[C@@H]2CCC4(CCCC4)[C@H]23)[C@@H]6Cc2ccccc2[C@H](CO)[C@H]7CSS1.

What is the InChIKey of (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione?

The InChIKey is SJEGGGIBKYTPBY-IQISCDRVSA-N. The full InChI is InChI=1S/C83H91N3O8S4/c84-77(85)62-36-51-8-6-12-69-60(22-31-86-69)72(91)40-63-61(51)37-55(62)44-95-96-45-57-41-79(26-20-58(88)16-13-49-15-18-71(90)73(34-49)94-32-23-50-14-17-70(89)64(63)33-50)47-83(57,93)75-39-53-9-5-10-54-35-56-19-28-81-30-29-80(42-67(53)79,48-82(56,92)66-21-27-78(76(54)66)24-3-4-25-78)74(81)38-52-7-1-2-11-59(52)65(43-87)68(81)46-97-98-75/h1-2,7,11,14-15,17-18,20,22,26,29-31,33-34,36-37,39,54,56-57,63,65-68,74-77,86-87,89-90,92-93H,3-4,9,12-13,16,19,21,23-25,27-28,32,35,38,40-48,84-85H2/b26-20+/t54-,56+,57+,63+,65-,66+,67-,68+,74-,75-,76-,79+,80+,81+,82+,83-/m0/s1.

What are the key properties of (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione?

(1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione has a molecular weight of 1386.92 g/mol, XLogP of 14.72, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione is sourced from PubChem (CID 163102860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).