(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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

C34H46N4O6 — CID 129154374

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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-methoxyspiro[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 129154374) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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-methoxyspiro[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: 129154374
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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@@H]3C[C@H]3CCCCC3(CC3)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C34H46N4O6/c1-7-22-26-18-38(27(22)19(2)39)31(40)29(33(3,4)5)37-32(41)44-25-16-20(25)10-8-9-13-34(14-15-34)28-30(43-26)36-24-17-21(42-6)11-12-23(24)35-28/h11-12,17,20,22,25-27,29H,7-10,13-16,18H2,1-6H3,(H,37,41)/t20-,22-,25-,26+,27-,29-/m1/s1
• InChIKey: KZRQXQRZLUJHGQ-QXEMMSOFSA-N
• XLogP: 5.35
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.35
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-methoxyspiro[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-methoxyspiro[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 129154374) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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-methoxyspiro[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-methoxyspiro[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@@H]3C[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-methoxyspiro[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 KZRQXQRZLUJHGQ-QXEMMSOFSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-7-22-26-18-38(27(22)19(2)39)31(40)29(33(3,4)5)37-32(41)44-25-16-20(25)10-8-9-13-34(14-15-34)28-30(43-26)36-24-17-21(42-6)11-12-23(24)35-28/h11-12,17,20,22,25-27,29H,7-10,13-16,18H2,1-6H3,(H,37,41)/t20-,22-,25-,26+,27-,29-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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-methoxyspiro[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 606.76 g/mol, XLogP of 5.35, 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-methoxyspiro[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 129154374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).