(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

C33H43N3O7 — CID 157271608

About (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (PubChem CID 157271608) has the molecular formula C33H43N3O7 and a molecular weight of 593.72 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• PubChem CID: 157271608
• Molecular Formula: C33H43N3O7
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.31
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCOCC2)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C33H43N3O7/c1-20-27(19-37)36-18-29(20)43-31-25(34-24-10-9-22(40-3)16-26(24)35-31)8-6-4-5-7-21-15-28(21)42-30(38)17-23(32(36)39)33(2)11-13-41-14-12-33/h9-10,16,19-21,23,27-29H,4-8,11-15,17-18H2,1-3H3/t20-,21+,23+,27+,28+,29-/m0/s1
• InChIKey: KKOROFFEYMUDJF-LEOLSLCDSA-N
• XLogP: 4.30
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (CID 157271608) is (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCOCC2)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The InChIKey is KKOROFFEYMUDJF-LEOLSLCDSA-N. The full InChI is InChI=1S/C33H43N3O7/c1-20-27(19-37)36-18-29(20)43-31-25(34-24-10-9-22(40-3)16-26(24)35-31)8-6-4-5-7-21-15-28(21)42-30(38)17-23(32(36)39)33(2)11-13-41-14-12-33/h9-10,16,19-21,23,27-29H,4-8,11-15,17-18H2,1-3H3/t20-,21+,23+,27+,28+,29-/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde has a molecular weight of 593.72 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(4-methyloxan-4-yl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is sourced from PubChem (CID 157271608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).