(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C36H50N4O6 — CID 129153882

IUPAC(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC(C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C36H50N4O6/c1-7-24-30-19-40(31(24)20(2)41)34(42)32(36(3,4)5)39-35(43)46-29-17-21-15-22(16-21)25(29)11-9-8-10-12-27-33(45-30)38-28-18-23(44-6)13-14-26(28)37-27/h13-14,18,21-22,24-25,29-32H,7-12,15-17,19H2,1-6H3,(H,39,43)/t21?,22?,24-,25-,29-,30+,31-,32-/m1/s1
InChIKeyKXFPYWXQVAXEHT-MMISJJNDSA-N
MW634.82 g/mol
LogP5.88
Rot. Bonds3

About (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 129153882) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-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-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione
PubChem CID129153882
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Name(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC(C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C36H50N4O6/c1-7-24-30-19-40(31(24)20(2)41)34(42)32(36(3,4)5)39-35(43)46-29-17-21-15-22(16-21)25(29)11-9-8-10-12-27-33(45-30)38-28-18-23(44-6)13-14-26(28)37-27/h13-14,18,21-22,24-25,29-32H,7-12,15-17,19H2,1-6H3,(H,39,43)/t21?,22?,24-,25-,29-,30+,31-,32-/m1/s1
InChIKeyKXFPYWXQVAXEHT-MMISJJNDSA-N
XLogP5.88
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-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-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-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-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 129153882) is (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-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-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-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-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC(C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.
What is the InChIKey of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The InChIKey is KXFPYWXQVAXEHT-MMISJJNDSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-7-24-30-19-40(31(24)20(2)41)34(42)32(36(3,4)5)39-35(43)46-29-17-21-15-22(16-21)25(29)11-9-8-10-12-27-33(45-30)38-28-18-23(44-6)13-14-26(28)37-27/h13-14,18,21-22,24-25,29-32H,7-12,15-17,19H2,1-6H3,(H,39,43)/t21?,22?,24-,25-,29-,30+,31-,32-/m1/s1.
What are the key properties of (1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 634.82 g/mol, XLogP of 5.88, 3 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-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 129153882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).