(1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione

C34H47FN4O6 — CID 138748077

IUPAC(1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(CCF)C[C@H]2CCCCCC3)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C34H47FN4O6/c1-20-27-19-39(28(20)21(2)40)31(41)29(33(3,4)5)38-32(42)45-34(15-16-35)18-22(34)11-9-7-8-10-12-25-30(44-27)37-26-17-23(43-6)13-14-24(26)36-25/h13-14,17,20,22,27-29H,7-12,15-16,18-19H2,1-6H3,(H,38,42)/t20-,22-,27+,28+,29-,34-/m1/s1
InChIKeyAAHFGGUXJXABQZ-MYRAEYDNSA-N
MW626.77 g/mol
LogP5.59
Rot. Bonds4

About (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione

(1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione (PubChem CID 138748077) has the molecular formula C34H47FN4O6 and a molecular weight of 626.77 g/mol. Its IUPAC name is (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione.

Molecular Properties

Compound Name(1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
PubChem CID138748077
Molecular FormulaC34H47FN4O6
Molecular Weight626.77 g/mol
Exact Mass626.35
IUPAC Name(1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(CCF)C[C@H]2CCCCCC3)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C34H47FN4O6/c1-20-27-19-39(28(20)21(2)40)31(41)29(33(3,4)5)38-32(42)45-34(15-16-35)18-22(34)11-9-7-8-10-12-25-30(44-27)37-26-17-23(43-6)13-14-24(26)36-25/h13-14,17,20,22,27-29H,7-12,15-16,18-19H2,1-6H3,(H,38,42)/t20-,22-,27+,28+,29-,34-/m1/s1
InChIKeyAAHFGGUXJXABQZ-MYRAEYDNSA-N
XLogP5.59
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
The IUPAC name of (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione (CID 138748077) is (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione.
What is the SMILES notation for (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
The canonical SMILES for (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(CCF)C[C@H]2CCCCCC3)[C@H](C(C)=O)[C@@H]1C.
What is the InChIKey of (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
The InChIKey is AAHFGGUXJXABQZ-MYRAEYDNSA-N. The full InChI is InChI=1S/C34H47FN4O6/c1-20-27-19-39(28(20)21(2)40)31(41)29(33(3,4)5)38-32(42)45-34(15-16-35)18-22(34)11-9-7-8-10-12-25-30(44-27)37-26-17-23(43-6)13-14-24(26)36-25/h13-14,17,20,22,27-29H,7-12,15-16,18-19H2,1-6H3,(H,38,42)/t20-,22-,27+,28+,29-,34-/m1/s1.
What are the key properties of (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
(1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione has a molecular weight of 626.77 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19R,21S,25S,28S,29S)-28-acetyl-25-tert-butyl-21-(2-fluoroethyl)-7-methoxy-29-methyl-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione is sourced from PubChem (CID 138748077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).