(2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one

C27H26N2O4 — CID 90665807

IUPAC(2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one
SMILESCc1nn(-c2ccccc2)c2c1[C@@H]1c3c(ccc4c(=O)c(C)c(C)oc34)OC[C@@H]1C(C)(C)O2
InChIInChI=1S/C27H26N2O4/c1-14-16(3)32-25-18(24(14)30)11-12-20-23(25)22-19(13-31-20)27(4,5)33-26-21(22)15(2)28-29(26)17-9-7-6-8-10-17/h6-12,19,22H,13H2,1-5H3/t19-,22+/m0/s1
InChIKeyBMQQCGFYWCVFTJ-SIKLNZKXSA-N
MW442.52 g/mol
LogP5.22
Rot. Bonds1

About (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one

(2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one (PubChem CID 90665807) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one.

Molecular Properties

Compound Name(2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one
PubChem CID90665807
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one
SMILESCc1nn(-c2ccccc2)c2c1[C@@H]1c3c(ccc4c(=O)c(C)c(C)oc34)OC[C@@H]1C(C)(C)O2
InChIInChI=1S/C27H26N2O4/c1-14-16(3)32-25-18(24(14)30)11-12-20-23(25)22-19(13-31-20)27(4,5)33-26-21(22)15(2)28-29(26)17-9-7-6-8-10-17/h6-12,19,22H,13H2,1-5H3/t19-,22+/m0/s1
InChIKeyBMQQCGFYWCVFTJ-SIKLNZKXSA-N
XLogP5.22
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one?
The IUPAC name of (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one (CID 90665807) is (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one.
What is the SMILES notation for (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one?
The canonical SMILES for (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one is Cc1nn(-c2ccccc2)c2c1[C@@H]1c3c(ccc4c(=O)c(C)c(C)oc34)OC[C@@H]1C(C)(C)O2.
What is the InChIKey of (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one?
The InChIKey is BMQQCGFYWCVFTJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-14-16(3)32-25-18(24(14)30)11-12-20-23(25)22-19(13-31-20)27(4,5)33-26-21(22)15(2)28-29(26)17-9-7-6-8-10-17/h6-12,19,22H,13H2,1-5H3/t19-,22+/m0/s1.
What are the key properties of (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one?
(2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one has a molecular weight of 442.52 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-4,9,9,18,19-pentamethyl-6-phenyl-8,12,20-trioxa-5,6-diazapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),4,14,16(21),18-hexaen-17-one is sourced from PubChem (CID 90665807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).