3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione

C30H27NO7 — CID 89030476

IUPAC3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione
SMILESC=C1C2=C(C(=O)c3c(OC4CC5C(O)=C5O4)cccc31)N1C(OC(=O)C1C(C)CC)c1cc(C)cc(O)c12
InChIInChI=1S/C30H27NO7/c1-5-13(3)24-30(35)38-29-16-9-12(2)10-18(32)22(16)21-14(4)15-7-6-8-19(23(15)27(34)25(21)31(24)29)36-20-11-17-26(33)28(17)37-20/h6-10,13,17,20,24,29,32-33H,4-5,11H2,1-3H3
InChIKeyMHSGYCWPORQZRY-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.13
Rot. Bonds4

About 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione

3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione (PubChem CID 89030476) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione.

Molecular Properties

Compound Name3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione
PubChem CID89030476
Molecular FormulaC30H27NO7
Molecular Weight513.55 g/mol
Exact Mass513.18
IUPAC Name3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione
SMILESC=C1C2=C(C(=O)c3c(OC4CC5C(O)=C5O4)cccc31)N1C(OC(=O)C1C(C)CC)c1cc(C)cc(O)c12
InChIInChI=1S/C30H27NO7/c1-5-13(3)24-30(35)38-29-16-9-12(2)10-18(32)22(16)21-14(4)15-7-6-8-19(23(15)27(34)25(21)31(24)29)36-20-11-17-26(33)28(17)37-20/h6-10,13,17,20,24,29,32-33H,4-5,11H2,1-3H3
InChIKeyMHSGYCWPORQZRY-UHFFFAOYSA-N
XLogP5.13
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione?
The IUPAC name of 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione (CID 89030476) is 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione.
What is the SMILES notation for 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione?
The canonical SMILES for 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione is C=C1C2=C(C(=O)c3c(OC4CC5C(O)=C5O4)cccc31)N1C(OC(=O)C1C(C)CC)c1cc(C)cc(O)c12.
What is the InChIKey of 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione?
The InChIKey is MHSGYCWPORQZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-5-13(3)24-30(35)38-29-16-9-12(2)10-18(32)22(16)21-14(4)15-7-6-8-19(23(15)27(34)25(21)31(24)29)36-20-11-17-26(33)28(17)37-20/h6-10,13,17,20,24,29,32-33H,4-5,11H2,1-3H3.
What are the key properties of 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione?
3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione has a molecular weight of 513.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-11-hydroxy-19-[(6-hydroxy-2-oxabicyclo[3.1.0]hex-1(6)-en-3-yl)oxy]-9-methyl-14-methylidene-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,21-dione is sourced from PubChem (CID 89030476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).