(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C36H48F2N4O6 — CID 129154719

IUPAC(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
SMILESCCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1CC
InChIInChI=1S/C36H48F2N4O6/c1-7-22-28-18-42(29(22)19(3)43)33(44)31(35(4,5)6)41-34(45)48-27-16-20-15-24(20)23(27)11-9-10-14-36(37,38)30-32(47-28)40-26-17-21(46-8-2)12-13-25(26)39-30/h12-13,17,20,22-24,27-29,31H,7-11,14-16,18H2,1-6H3,(H,41,45)/t20?,22-,23-,24?,27-,28+,29-,31-/m1/s1
InChIKeyKUVCPFWMFLYWNO-DYXPYNQSSA-N
MW670.80 g/mol
LogP6.43
Rot. Bonds4

About (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 129154719) has the molecular formula C36H48F2N4O6 and a molecular weight of 670.80 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

Compound Name(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
PubChem CID129154719
Molecular FormulaC36H48F2N4O6
Molecular Weight670.80 g/mol
Exact Mass670.35
IUPAC Name(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
SMILESCCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1CC
InChIInChI=1S/C36H48F2N4O6/c1-7-22-28-18-42(29(22)19(3)43)33(44)31(35(4,5)6)41-34(45)48-27-16-20-15-24(20)23(27)11-9-10-14-36(37,38)30-32(47-28)40-26-17-21(46-8-2)12-13-25(26)39-30/h12-13,17,20,22-24,27-29,31H,7-11,14-16,18H2,1-6H3,(H,41,45)/t20?,22-,23-,24?,27-,28+,29-,31-/m1/s1
InChIKeyKUVCPFWMFLYWNO-DYXPYNQSSA-N
XLogP6.43
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The IUPAC name of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 129154719) is (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.
What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The canonical SMILES for (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1CC.
What is the InChIKey of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The InChIKey is KUVCPFWMFLYWNO-DYXPYNQSSA-N. The full InChI is InChI=1S/C36H48F2N4O6/c1-7-22-28-18-42(29(22)19(3)43)33(44)31(35(4,5)6)41-34(45)48-27-16-20-15-24(20)23(27)11-9-10-14-36(37,38)30-32(47-28)40-26-17-21(46-8-2)12-13-25(26)39-30/h12-13,17,20,22-24,27-29,31H,7-11,14-16,18H2,1-6H3,(H,41,45)/t20?,22-,23-,24?,27-,28+,29-,31-/m1/s1.
What are the key properties of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 670.80 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 129154719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).