(1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione

C32H42N4O7 — CID 129153876

About (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione (PubChem CID 129153876) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione
• PubChem CID: 129153876
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C32H42N4O7/c1-18-25-15-36(26(18)19(2)37)29(38)27(31(3)16-41-17-31)35-30(39)43-32(4)14-20(32)9-7-6-8-10-23-28(42-25)34-24-13-21(40-5)11-12-22(24)33-23/h11-13,18,20,25-27H,6-10,14-17H2,1-5H3,(H,35,39)/t18-,20-,25+,26+,27-,32-/m1/s1
• InChIKey: IOKZQNXLCGFBEH-LKEPPTLUSA-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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione (CID 129153876) is (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione?

The InChIKey is IOKZQNXLCGFBEH-LKEPPTLUSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-18-25-15-36(26(18)19(2)37)29(38)27(31(3)16-41-17-31)35-30(39)43-32(4)14-20(32)9-7-6-8-10-23-28(42-25)34-24-13-21(40-5)11-12-22(24)33-23/h11-13,18,20,25-27H,6-10,14-17H2,1-5H3,(H,35,39)/t18-,20-,25+,26+,27-,32-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione 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,20R,24S,27S,28S)-27-acetyl-7-methoxy-20,28-dimethyl-24-(3-methyloxetan-3-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-22,25-dione is sourced from PubChem (CID 129153876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).