(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde

C33H44N4O6 — CID 140630714

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde (PubChem CID 140630714) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde
• PubChem CID: 140630714
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC32CC2)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C33H44N4O6/c1-19-24(18-38)37-17-25(19)42-28-26(34-22-11-10-21(41-6)15-23(22)35-28)33(13-14-33)12-8-7-9-20-16-32(20,5)43-30(40)36-27(29(37)39)31(2,3)4/h10-11,15,18-20,24-25,27H,7-9,12-14,16-17H2,1-6H3,(H,36,40)/t19-,20+,24+,25-,27+,32+/m0/s1
• InChIKey: XXWFIIVNDCPTGG-PXVXRJRXSA-N
• XLogP: 4.96
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde (CID 140630714) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC32CC2)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde?

The InChIKey is XXWFIIVNDCPTGG-PXVXRJRXSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-19-24(18-38)37-17-25(19)42-28-26(34-22-11-10-21(41-6)15-23(22)35-28)33(13-14-33)12-8-7-9-20-16-32(20,5)43-30(40)36-27(29(37)39)31(2,3)4/h10-11,15,18-20,24-25,27H,7-9,12-14,16-17H2,1-6H3,(H,36,40)/t19-,20+,24+,25-,27+,32+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde has a molecular weight of 592.74 g/mol, XLogP of 4.96, 2 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)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxospiro[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]-27-carbaldehyde is sourced from PubChem (CID 140630714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).