(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione

C35H45F2N3O6 — CID 131996663

IUPAC(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione
SMILESCOc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C35H45F2N3O6/c1-18-28-17-40(29(18)19(2)41)32(42)31(34(3,4)5)39-33(43)46-26-15-20-14-24(20)23(26)9-7-8-12-35(36,37)30-27(45-28)16-21-13-22(44-6)10-11-25(21)38-30/h10-11,13,16,18,20,23-24,26,28-29,31H,7-9,12,14-15,17H2,1-6H3,(H,39,43)/t18-,20?,23-,24+,26-,28+,29+,31-/m1/s1
InChIKeyGXOCXCROPDHTJG-DSGXIYCLSA-N
MW641.76 g/mol
LogP6.26
Rot. Bonds2

About (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione

(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione (PubChem CID 131996663) has the molecular formula C35H45F2N3O6 and a molecular weight of 641.76 g/mol. Its IUPAC name is (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione.

Molecular Properties

Compound Name(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione
PubChem CID131996663
Molecular FormulaC35H45F2N3O6
Molecular Weight641.76 g/mol
Exact Mass641.33
IUPAC Name(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione
SMILESCOc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C35H45F2N3O6/c1-18-28-17-40(29(18)19(2)41)32(42)31(34(3,4)5)39-33(43)46-26-15-20-14-24(20)23(26)9-7-8-12-35(36,37)30-27(45-28)16-21-13-22(44-6)10-11-25(21)38-30/h10-11,13,16,18,20,23-24,26,28-29,31H,7-9,12,14-15,17H2,1-6H3,(H,39,43)/t18-,20?,23-,24+,26-,28+,29+,31-/m1/s1
InChIKeyGXOCXCROPDHTJG-DSGXIYCLSA-N
XLogP6.26
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione?
The IUPAC name of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione (CID 131996663) is (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione.
What is the SMILES notation for (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione?
The canonical SMILES for (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione is COc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C.
What is the InChIKey of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione?
The InChIKey is GXOCXCROPDHTJG-DSGXIYCLSA-N. The full InChI is InChI=1S/C35H45F2N3O6/c1-18-28-17-40(29(18)19(2)41)32(42)31(34(3,4)5)39-33(43)46-26-15-20-14-24(20)23(26)9-7-8-12-35(36,37)30-27(45-28)16-21-13-22(44-6)10-11-25(21)38-30/h10-11,13,16,18,20,23-24,26,28-29,31H,7-9,12,14-15,17H2,1-6H3,(H,39,43)/t18-,20?,23-,24+,26-,28+,29+,31-/m1/s1.
What are the key properties of (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione?
(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione has a molecular weight of 641.76 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione is sourced from PubChem (CID 131996663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).