(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde (PubChem CID 140630775) has the molecular formula C33H43F2N3O6 and a molecular weight of 615.72 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde.

Molecular Properties

Compound Name	(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde
PubChem CID	140630775
Molecular Formula	C33H43F2N3O6
Molecular Weight	615.72 g/mol
Exact Mass	615.31
IUPAC Name	(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde
SMILES	CCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C
InChI	InChI=1S/C33H43F2N3O6/c1-7-42-22-12-11-20-14-23-28(36-24(20)15-22)43-26-17-38(25(18-39)19(26)2)29(40)27(31(3,4)5)37-30(41)44-32(6)16-21(32)10-8-9-13-33(23,34)35/h11-12,14-15,18-19,21,25-27H,7-10,13,16-17H2,1-6H3,(H,37,41)/t19-,21+,25+,26-,27+,32+/m0/s1
InChIKey	LLOPCDAIWXOFEV-SMIUMLDLSA-N
XLogP	6.01
TPSA	107.06 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde (CID 140630775) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde is CCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

The InChIKey is LLOPCDAIWXOFEV-SMIUMLDLSA-N. The full InChI is InChI=1S/C33H43F2N3O6/c1-7-42-22-12-11-20-14-23-28(36-24(20)15-22)43-26-17-38(25(18-39)19(26)2)29(40)27(31(3,4)5)37-30(41)44-32(6)16-21(32)10-8-9-13-33(23,34)35/h11-12,14-15,18-19,21,25-27H,7-10,13,16-17H2,1-6H3,(H,37,41)/t19-,21+,25+,26-,27+,32+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde has a molecular weight of 615.72 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde is sourced from PubChem (CID 140630775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).