(1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde

C33H46N4O6 — CID 140631106

About (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde

(1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde (PubChem CID 140631106) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde
• PubChem CID: 140631106
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)OC2(C(C)C)C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C33H46N4O6/c1-19(2)33-16-21(33)11-9-8-10-12-24-29(35-25-15-22(41-7)13-14-23(25)34-24)42-27-17-37(26(18-38)20(27)3)30(39)28(32(4,5)6)36-31(40)43-33/h13-15,18-21,26-28H,8-12,16-17H2,1-7H3,(H,36,40)/t20-,21+,26+,27-,28+,33?/m0/s1
• InChIKey: IETHYFICXUDNNO-PZIJATTDSA-N
• XLogP: 5.10
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	5.10
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,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde?

The IUPAC name of (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde (CID 140631106) is (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde.

What is the SMILES notation for (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde?

The canonical SMILES for (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)OC2(C(C)C)C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde?

The InChIKey is IETHYFICXUDNNO-PZIJATTDSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-19(2)33-16-21(33)11-9-8-10-12-24-29(35-25-15-22(41-7)13-14-23(25)34-24)42-27-17-37(26(18-38)20(27)3)30(39)28(32(4,5)6)36-31(40)43-33/h13-15,18-21,26-28H,8-12,16-17H2,1-7H3,(H,36,40)/t20-,21+,26+,27-,28+,33?/m0/s1.

What are the key properties of (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde?

(1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde has a molecular weight of 594.75 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-20-propan-2-yl-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-27-carbaldehyde is sourced from PubChem (CID 140631106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).