75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione

C78H91N3O8S4 — CID 163099244

About 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione

75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione (PubChem CID 163099244) has the molecular formula C78H91N3O8S4 and a molecular weight of 1326.87 g/mol. Its IUPAC name is 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione.

Molecular Properties

• Compound Name: 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione
• PubChem CID: 163099244
• Molecular Formula: C78H91N3O8S4
• Molecular Weight: 1326.87 g/mol
• Exact Mass: 1325.57
• IUPAC Name: 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione
• SMILES: NC(N)c1cc2c3cc1CSSCC1CC4(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)CC1(O)C1C=CC4CC2CC3(O)C(CCC4C2Cc2ccccc2C(CO)C4CSS1)CCC1C3CCC12CCCC2
• InChI: InChI=1S/C78H91N3O8S4/c79-74(80)61-36-49-7-5-9-68-58(24-30-81-68)71(86)38-62-59(49)37-51(61)42-90-91-43-54-40-76(28-22-55(83)16-10-46-12-20-70(85)72(33-46)89-31-25-47-11-19-69(84)63(62)32-47)45-78(54,88)73-21-15-53(76)34-50-39-77(87)52(14-18-66-67(77)23-29-75(66)26-3-4-27-75)13-17-57-60(50)35-48-6-1-2-8-56(48)64(41-82)65(57)44-92-93-73/h1-2,6,8,11-12,15,19-22,24,28,30,32-33,36-37,50,52-54,57,60,62,64-67,73-74,81-82,84-85,87-88H,3-4,9-10,13-14,16-18,23,25-27,29,31,34-35,38-45,79-80H2
• InChIKey: YWNDRABIOQNEDJ-UHFFFAOYSA-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 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

The IUPAC name of 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione (CID 163099244) is 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione.

What is the SMILES notation for 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

The canonical SMILES for 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione is NC(N)c1cc2c3cc1CSSCC1CC4(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)CC1(O)C1C=CC4CC2CC3(O)C(CCC4C2Cc2ccccc2C(CO)C4CSS1)CCC1C3CCC12CCCC2.

What is the InChIKey of 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

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

What are the key properties of 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione?

75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-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 75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione is sourced from PubChem (CID 163099244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).