(1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione

C78H91N3O8S4 — CID 162834695

About (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione

(1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione (PubChem CID 162834695) has the molecular formula C78H91N3O8S4 and a molecular weight of 1326.87 g/mol. Its IUPAC name is (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione.

Molecular Properties

• Compound Name: (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione
• PubChem CID: 162834695
• Molecular Formula: C78H91N3O8S4
• Molecular Weight: 1326.87 g/mol
• Exact Mass: 1325.57
• IUPAC Name: (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-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=C[C@H]4C[C@H]2C[C@@]3(O)C[C@H](CC[C@@H]4CC5(CCCC5)C[C@@H]43)C[C@@H]3[C@H]2Cc2ccccc2[C@@H](CO)[C@H]3CSS1
• InChI: InChI=1S/C78H91N3O8S4/c79-74(80)61-33-50-7-5-9-68-58(21-26-81-68)71(86)35-63-59(50)34-53(61)42-90-91-43-55-39-76(25-20-56(83)16-11-46-13-18-70(85)72(30-46)89-27-22-47-12-17-69(84)64(63)28-47)45-78(55,88)73-19-15-54(76)31-52-38-77(87)36-48(10-14-51-37-75(40-67(51)77)23-3-4-24-75)29-62-60(52)32-49-6-1-2-8-57(49)65(41-82)66(62)44-92-93-73/h1-2,6,8,12-13,15,17-21,25-26,28,30,33-34,48,51-52,54-55,60,62-63,65-67,73-74,81-82,84-85,87-88H,3-4,9-11,14,16,22-24,27,29,31-32,35-45,79-80H2/b25-20+/t48-,51-,52+,54+,55-,60+,62-,63-,65-,66+,67+,73-,76+,77+,78-/m1/s1
• InChIKey: YXVJKBIGOKHTOR-LAEJJHQASA-N
• XLogP: 14.40
• TPSA: 212.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1326.87
LogP ≤ 5	14.40
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,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

The IUPAC name of (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione (CID 162834695) is (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione.

What is the SMILES notation for (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

The canonical SMILES for (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-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=C[C@H]4C[C@H]2C[C@@]3(O)C[C@H](CC[C@@H]4CC5(CCCC5)C[C@@H]43)C[C@@H]3[C@H]2Cc2ccccc2[C@@H](CO)[C@H]3CSS1.

What is the InChIKey of (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

The InChIKey is YXVJKBIGOKHTOR-LAEJJHQASA-N. The full InChI is InChI=1S/C78H91N3O8S4/c79-74(80)61-33-50-7-5-9-68-58(21-26-81-68)71(86)35-63-59(50)34-53(61)42-90-91-43-55-39-76(25-20-56(83)16-11-46-13-18-70(85)72(30-46)89-27-22-47-12-17-69(84)64(63)28-47)45-78(55,88)73-19-15-54(76)31-52-38-77(87)36-48(10-14-51-37-75(40-67(51)77)23-3-4-24-75)29-62-60(52)32-49-6-1-2-8-57(49)65(41-82)66(62)44-92-93-73/h1-2,6,8,12-13,15,17-21,25-26,28,30,33-34,48,51-52,54-55,60,62-63,65-67,73-74,81-82,84-85,87-88H,3-4,9-11,14,16,22-24,27,29,31-32,35-45,79-80H2/b25-20+/t48-,51-,52+,54+,55-,60+,62-,63-,65-,66+,67+,73-,76+,77+,78-/m1/s1.

What are the key properties of (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

(1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione has a molecular weight of 1326.87 g/mol, XLogP of 14.40, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione is sourced from PubChem (CID 162834695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).