(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C32H42N4O7 — CID 140758031

About (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 140758031) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 140758031
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C32H42N4O7/c1-19-25(16-37)36-15-27(19)42-29-23(33-22-13-12-21(40-3)14-24(22)34-29)10-6-4-5-8-20-9-7-11-26(20)43-31(39)35-28(30(36)38)32(2)17-41-18-32/h12-14,16,19-20,25-28H,4-11,15,17-18H2,1-3H3,(H,35,39)/t19-,20+,25+,26+,27-,28+/m0/s1
• InChIKey: HXJFTGWCXPUUFN-PBRGELNDSA-N
• XLogP: 3.85
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
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,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 140758031) is (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is HXJFTGWCXPUUFN-PBRGELNDSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-19-25(16-37)36-15-27(19)42-29-23(33-22-13-12-21(40-3)14-24(22)34-29)10-6-4-5-8-20-9-7-11-26(20)43-31(39)35-28(30(36)38)32(2)17-41-18-32/h12-14,16,19-20,25-28H,4-11,15,17-18H2,1-3H3,(H,35,39)/t19-,20+,25+,26+,27-,28+/m0/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 594.71 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140758031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).