(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione

C35H48N4O6 — CID 129154372

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione (PubChem CID 129154372) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione
• PubChem CID: 129154372
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC3(CC3)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C35H48N4O6/c1-8-23-26-19-39(27(23)20(2)40)31(41)29(33(3,4)5)38-32(42)45-34(6)18-21(34)11-9-10-14-35(15-16-35)28-30(44-26)37-25-17-22(43-7)12-13-24(25)36-28/h12-13,17,21,23,26-27,29H,8-11,14-16,18-19H2,1-7H3,(H,38,42)/t21-,23-,26+,27-,29-,34-/m1/s1
• InChIKey: KFUXBGUDLPLZJR-DYYZSBGQSA-N
• XLogP: 5.74
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione (CID 129154372) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC3(CC3)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

The InChIKey is KFUXBGUDLPLZJR-DYYZSBGQSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-8-23-26-19-39(27(23)20(2)40)31(41)29(33(3,4)5)38-32(42)45-34(6)18-21(34)11-9-10-14-35(15-16-35)28-30(44-26)37-25-17-22(43-7)12-13-24(25)36-28/h12-13,17,21,23,26-27,29H,8-11,14-16,18-19H2,1-7H3,(H,38,42)/t21-,23-,26+,27-,29-,34-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione has a molecular weight of 620.79 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxy-20-methylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione is sourced from PubChem (CID 129154372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).