(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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

C32H41F3N4O6 — CID 129154290

IUPAC(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C(F)(F)F
InChIInChI=1S/C32H41F3N4O6/c1-17(40)25-24(32(33,34)35)23-16-39(25)28(41)26(30(2,3)4)38-29(42)45-31(5)15-18(31)10-8-7-9-11-21-27(44-23)37-22-14-19(43-6)12-13-20(22)36-21/h12-14,18,23-26H,7-11,15-16H2,1-6H3,(H,38,42)/t18-,23+,24-,25-,26-,31-/m1/s1
InChIKeyKIOLBKQDWCOREY-LULXISOUSA-N
MW634.70 g/mol
LogP5.40
Rot. Bonds2

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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 129154290) has the molecular formula C32H41F3N4O6 and a molecular weight of 634.70 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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 CID129154290
Molecular FormulaC32H41F3N4O6
Molecular Weight634.70 g/mol
Exact Mass634.30
IUPAC Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C(F)(F)F
InChIInChI=1S/C32H41F3N4O6/c1-17(40)25-24(32(33,34)35)23-16-39(25)28(41)26(30(2,3)4)38-29(42)45-31(5)15-18(31)10-8-7-9-11-21-27(44-23)37-22-14-19(43-6)12-13-20(22)36-21/h12-14,18,23-26H,7-11,15-16H2,1-6H3,(H,38,42)/t18-,23+,24-,25-,26-,31-/m1/s1
InChIKeyKIOLBKQDWCOREY-LULXISOUSA-N
XLogP5.40
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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 129154290) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C(F)(F)F.
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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 KIOLBKQDWCOREY-LULXISOUSA-N. The full InChI is InChI=1S/C32H41F3N4O6/c1-17(40)25-24(32(33,34)35)23-16-39(25)28(41)26(30(2,3)4)38-29(42)45-31(5)15-18(31)10-8-7-9-11-21-27(44-23)37-22-14-19(43-6)12-13-20(22)36-21/h12-14,18,23-26H,7-11,15-16H2,1-6H3,(H,38,42)/t18-,23+,24-,25-,26-,31-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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-7-methoxy-20-methyl-28-(trifluoromethyl)-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 634.70 g/mol, XLogP of 5.40, 2 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-tert-butyl-7-methoxy-20-methyl-28-(trifluoromethyl)-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 129154290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).