(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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

C36H46N6O6 — CID 129154142

IUPAC(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OCc5cnccn5)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C36H46N6O6/c1-6-25-30-19-42(31(25)21(2)43)34(44)32(36(3,4)5)41-35(45)48-29-16-22(29)10-8-7-9-11-27-33(47-30)40-28-17-24(12-13-26(28)39-27)46-20-23-18-37-14-15-38-23/h12-15,17-18,22,25,29-32H,6-11,16,19-20H2,1-5H3,(H,41,45)/t22-,25-,29-,30+,31-,32-/m1/s1
InChIKeyQVLZGAAWCLOMLX-BLRUYAHESA-N
MW658.80 g/mol
LogP5.22
Rot. Bonds5

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 129154142) has the molecular formula C36H46N6O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 CID129154142
Molecular FormulaC36H46N6O6
Molecular Weight658.80 g/mol
Exact Mass658.35
IUPAC Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OCc5cnccn5)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C36H46N6O6/c1-6-25-30-19-42(31(25)21(2)43)34(44)32(36(3,4)5)41-35(45)48-29-16-22(29)10-8-7-9-11-27-33(47-30)40-28-17-24(12-13-26(28)39-27)46-20-23-18-37-14-15-38-23/h12-15,17-18,22,25,29-32H,6-11,16,19-20H2,1-5H3,(H,41,45)/t22-,25-,29-,30+,31-,32-/m1/s1
InChIKeyQVLZGAAWCLOMLX-BLRUYAHESA-N
XLogP5.22
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 129154142) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OCc5cnccn5)cc4nc3O2)[C@@H]1C(C)=O.
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 QVLZGAAWCLOMLX-BLRUYAHESA-N. The full InChI is InChI=1S/C36H46N6O6/c1-6-25-30-19-42(31(25)21(2)43)34(44)32(36(3,4)5)41-35(45)48-29-16-22(29)10-8-7-9-11-27-33(47-30)40-28-17-24(12-13-26(28)39-27)46-20-23-18-37-14-15-38-23/h12-15,17-18,22,25,29-32H,6-11,16,19-20H2,1-5H3,(H,41,45)/t22-,25-,29-,30+,31-,32-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 658.80 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 129154142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).