(6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione

C68H95N9O7S — CID 178173392

About (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione

(6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione (PubChem CID 178173392) has the molecular formula C68H95N9O7S and a molecular weight of 1182.63 g/mol. Its IUPAC name is (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione.

Molecular Properties

• Compound Name: (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione
• PubChem CID: 178173392
• Molecular Formula: C68H95N9O7S
• Molecular Weight: 1182.63 g/mol
• Exact Mass: 1181.71
• IUPAC Name: (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione
• SMILES: CO[C@@H](C)c1ncc(C#C[C@@H](C)N2CCN(C)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCCOCCC1)[C@H](NC[C@@H]1[C@@H](C)[C@H]1C1CC=CC(C)C1)C(=O)N1N[C@H](CC(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C68H95N9O7S/c1-43-12-9-13-49(32-43)61-45(3)56(61)40-70-63-65(75-20-10-27-81-28-11-21-75)66-71-58(41-85-66)48-16-17-59-53(36-48)55(38-68(5,6)42-84-60(78)37-57-50-34-51(35-50)77(72-57)67(63)79)64(76(59)26-31-83-52-18-29-82-30-19-52)54-33-47(39-69-62(54)46(4)80-8)15-14-44(2)74-24-22-73(7)23-25-74/h9,12,16-17,33,36,39,41,43-46,49-52,56-57,61,63,65,70,72H,10-11,13,18-32,34-35,37-38,40,42H2,1-8H3/t43?,44-,45-,46+,49?,50?,51?,56-,57-,61+,63+,65+/m1/s1
• InChIKey: VWQONLOFKDIAIJ-NCLKQHTFSA-N
• XLogP: 9.32
• TPSA: 148.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.63
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione?

The IUPAC name of (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione (CID 178173392) is (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione.

What is the SMILES notation for (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione?

The canonical SMILES for (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione is CO[C@@H](C)c1ncc(C#C[C@@H](C)N2CCN(C)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCCOCCC1)[C@H](NC[C@@H]1[C@@H](C)[C@H]1C1CC=CC(C)C1)C(=O)N1N[C@H](CC(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione?

The InChIKey is VWQONLOFKDIAIJ-NCLKQHTFSA-N. The full InChI is InChI=1S/C68H95N9O7S/c1-43-12-9-13-49(32-43)61-45(3)56(61)40-70-63-65(75-20-10-27-81-28-11-21-75)66-71-58(41-85-66)48-16-17-59-53(36-48)55(38-68(5,6)42-84-60(78)37-57-50-34-51(35-50)77(72-57)67(63)79)64(76(59)26-31-83-52-18-29-82-30-19-52)54-33-47(39-69-62(54)46(4)80-8)15-14-44(2)74-24-22-73(7)23-25-74/h9,12,16-17,33,36,39,41,43-46,49-52,56-57,61,63,65,70,72H,10-11,13,18-32,34-35,37-38,40,42H2,1-8H3/t43?,44-,45-,46+,49?,50?,51?,56-,57-,61+,63+,65+/m1/s1.

What are the key properties of (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione?

(6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione has a molecular weight of 1182.63 g/mol, XLogP of 9.32, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,13R)-21-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-(4-methylpiperazin-1-yl)but-1-ynyl]-3-pyridinyl]-18,18-dimethyl-7-[[(1R,2S,3R)-2-methyl-3-(5-methylcyclohex-3-en-1-yl)cyclopropyl]methylamino]-22-[2-(oxan-4-yloxy)ethyl]-6-(1,5-oxazocan-5-yl)-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaene-8,15-dione is sourced from PubChem (CID 178173392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).