(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione

C37H52N4O6 — CID 129153824

About (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione (PubChem CID 129153824) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione
• PubChem CID: 129153824
• Molecular Formula: C37H52N4O6
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.39
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCC3(CC3)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C37H52N4O6/c1-8-25-28-21-41(29(25)22(2)42)33(43)31(35(3,4)5)40-34(44)47-36(6)16-11-13-23(36)12-9-10-17-37(18-19-37)30-32(46-28)39-27-20-24(45-7)14-15-26(27)38-30/h14-15,20,23,25,28-29,31H,8-13,16-19,21H2,1-7H3,(H,40,44)/t23-,25-,28+,29-,31-,36-/m1/s1
• InChIKey: PDWOIDPATRNIIQ-HFBDZLBXSA-N
• XLogP: 6.52
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione (CID 129153824) is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCC3(CC3)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione?

The InChIKey is PDWOIDPATRNIIQ-HFBDZLBXSA-N. The full InChI is InChI=1S/C37H52N4O6/c1-8-25-28-21-41(29(25)22(2)42)33(43)31(35(3,4)5)40-34(44)47-36(6)16-11-13-23(36)12-9-10-17-37(18-19-37)30-32(46-28)39-27-20-24(45-7)14-15-26(27)38-30/h14-15,20,23,25,28-29,31H,8-13,16-19,21H2,1-7H3,(H,40,44)/t23-,25-,28+,29-,31-,36-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione?

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione has a molecular weight of 648.85 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-30-ethyl-7-methoxy-22-methylspiro[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-13,1'-cyclopropane]-24,27-dione is sourced from PubChem (CID 129153824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).