(1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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

C35H46F2N4O6 — CID 129153985

IUPAC(1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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](C3CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C35H46F2N4O6/c1-5-24-27-19-41(29(24)20(2)42)32(43)28(21-11-7-6-8-12-21)40-33(44)47-34(3)18-22(34)13-9-10-16-35(36,37)30-31(46-27)39-26-17-23(45-4)14-15-25(26)38-30/h14-15,17,21-22,24,27-29H,5-13,16,18-19H2,1-4H3,(H,40,44)/t22-,24-,27+,28+,29-,34-/m1/s1
InChIKeyJQCPYQUSOZEORS-IWZMDWMCSA-N
MW656.77 g/mol
LogP6.33
Rot. Bonds4

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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 129153985) has the molecular formula C35H46F2N4O6 and a molecular weight of 656.77 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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 CID129153985
Molecular FormulaC35H46F2N4O6
Molecular Weight656.77 g/mol
Exact Mass656.34
IUPAC Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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](C3CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C35H46F2N4O6/c1-5-24-27-19-41(29(24)20(2)42)32(43)28(21-11-7-6-8-12-21)40-33(44)47-34(3)18-22(34)13-9-10-16-35(36,37)30-31(46-27)39-26-17-23(45-4)14-15-25(26)38-30/h14-15,17,21-22,24,27-29H,5-13,16,18-19H2,1-4H3,(H,40,44)/t22-,24-,27+,28+,29-,34-/m1/s1
InChIKeyJQCPYQUSOZEORS-IWZMDWMCSA-N
XLogP6.33
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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 129153985) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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](C3CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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 JQCPYQUSOZEORS-IWZMDWMCSA-N. The full InChI is InChI=1S/C35H46F2N4O6/c1-5-24-27-19-41(29(24)20(2)42)32(43)28(21-11-7-6-8-12-21)40-33(44)47-34(3)18-22(34)13-9-10-16-35(36,37)30-31(46-27)39-26-17-23(45-4)14-15-25(26)38-30/h14-15,17,21-22,24,27-29H,5-13,16,18-19H2,1-4H3,(H,40,44)/t22-,24-,27+,28+,29-,34-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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 656.77 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-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 129153985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).