(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C76H100N10O14 — CID 159033183

About (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 159033183) has the molecular formula C76H100N10O14 and a molecular weight of 1377.69 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• PubChem CID: 159033183
• Molecular Formula: C76H100N10O14
• Molecular Weight: 1377.69 g/mol
• Exact Mass: 1376.74
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• SMILES: CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3CC3[C@H]1CCCCCc1nc3ccc(OCc4ncc(C)o4)cc3nc1O2.CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1(C)CCC[C@H]1CCCCCc1nc3ccc(OCc4ncc(C)o4)cc3nc1O2
• InChI: InChI=1S/C38H49N5O7.C38H51N5O7/c1-20-17-39-32(48-20)19-47-24-12-13-27-29(16-24)41-35-28(40-27)11-9-7-8-10-25-26-14-23(26)15-30(25)50-37(46)42-34(38(4,5)6)36(45)43-18-31(49-35)21(2)33(43)22(3)44;1-22-19-39-31(48-22)21-47-26-15-16-27-29(18-26)41-34-28(40-27)14-10-8-9-12-25-13-11-17-38(25,7)50-36(46)42-33(37(4,5)6)35(45)43-20-30(49-34)23(2)32(43)24(3)44/h12-13,16-17,21,23,25-26,30-31,33-34H,7-11,14-15,18-19H2,1-6H3,(H,42,46);15-16,18-19,23,25,30,32-33H,8-14,17,20-21H2,1-7H3,(H,42,46)/t21-,23?,25-,26?,30-,31+,33+,34-;23-,25-,30+,32+,33-,38-/m11/s1
• InChIKey: JVDFJRFUIKHEQQ-LCNIGQJBSA-N
• XLogP: 12.48
• TPSA: 291.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.69
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 159033183) is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3CC3[C@H]1CCCCCc1nc3ccc(OCc4ncc(C)o4)cc3nc1O2.CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1(C)CCC[C@H]1CCCCCc1nc3ccc(OCc4ncc(C)o4)cc3nc1O2.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The InChIKey is JVDFJRFUIKHEQQ-LCNIGQJBSA-N. The full InChI is InChI=1S/C38H49N5O7.C38H51N5O7/c1-20-17-39-32(48-20)19-47-24-12-13-27-29(16-24)41-35-28(40-27)11-9-7-8-10-25-26-14-23(26)15-30(25)50-37(46)42-34(38(4,5)6)36(45)43-18-31(49-35)21(2)33(43)22(3)44;1-22-19-39-31(48-22)21-47-26-15-16-27-29(18-26)41-34-28(40-27)14-10-8-9-12-25-13-11-17-38(25,7)50-36(46)42-33(37(4,5)6)35(45)43-20-30(49-34)23(2)32(43)24(3)44/h12-13,16-17,21,23,25-26,30-31,33-34H,7-11,14-15,18-19H2,1-6H3,(H,42,46);15-16,18-19,23,25,30,32-33H,8-14,17,20-21H2,1-7H3,(H,42,46)/t21-,23?,25-,26?,30-,31+,33+,34-;23-,25-,30+,32+,33-,38-/m11/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 1377.69 g/mol, XLogP of 12.48, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-22,30-dimethyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-methyl-7-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 159033183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).