9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol

C32H39N3O9 — CID 142023798

IUPAC9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol
SMILESC=Cc1[nH]c2c(c1C=C)c1c(c3c4ccccc4n(C4OC(C)C(O)C(O)C4O)c23)C(=O)N(C(CO)CO)C1=O.CC.CO
InChIInChI=1S/C29H29N3O8.C2H6.CH4O/c1-4-14-16(5-2)30-22-18(14)20-21(28(39)31(27(20)38)13(10-33)11-34)19-15-8-6-7-9-17(15)32(23(19)22)29-26(37)25(36)24(35)12(3)40-29;2*1-2/h4-9,12-13,24-26,29-30,33-37H,1-2,10-11H2,3H3;1-2H3;2H,1H3
InChIKeyPCMYKVBOCCEMJX-UHFFFAOYSA-N
MW609.68 g/mol
LogP2.15
Rot. Bonds6

About 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol

9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol (PubChem CID 142023798) has the molecular formula C32H39N3O9 and a molecular weight of 609.68 g/mol. Its IUPAC name is 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol.

Molecular Properties

Compound Name9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol
PubChem CID142023798
Molecular FormulaC32H39N3O9
Molecular Weight609.68 g/mol
Exact Mass609.27
IUPAC Name9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol
SMILESC=Cc1[nH]c2c(c1C=C)c1c(c3c4ccccc4n(C4OC(C)C(O)C(O)C4O)c23)C(=O)N(C(CO)CO)C1=O.CC.CO
InChIInChI=1S/C29H29N3O8.C2H6.CH4O/c1-4-14-16(5-2)30-22-18(14)20-21(28(39)31(27(20)38)13(10-33)11-34)19-15-8-6-7-9-17(15)32(23(19)22)29-26(37)25(36)24(35)12(3)40-29;2*1-2/h4-9,12-13,24-26,29-30,33-37H,1-2,10-11H2,3H3;1-2H3;2H,1H3
InChIKeyPCMYKVBOCCEMJX-UHFFFAOYSA-N
XLogP2.15
TPSA188.71 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 52.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol?
The IUPAC name of 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol (CID 142023798) is 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol.
What is the SMILES notation for 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol?
The canonical SMILES for 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol is C=Cc1[nH]c2c(c1C=C)c1c(c3c4ccccc4n(C4OC(C)C(O)C(O)C4O)c23)C(=O)N(C(CO)CO)C1=O.CC.CO.
What is the InChIKey of 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol?
The InChIKey is PCMYKVBOCCEMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O8.C2H6.CH4O/c1-4-14-16(5-2)30-22-18(14)20-21(28(39)31(27(20)38)13(10-33)11-34)19-15-8-6-7-9-17(15)32(23(19)22)29-26(37)25(36)24(35)12(3)40-29;2*1-2/h4-9,12-13,24-26,29-30,33-37H,1-2,10-11H2,3H3;1-2H3;2H,1H3.
What are the key properties of 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol?
9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol has a molecular weight of 609.68 g/mol, XLogP of 2.15, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dihydroxypropan-2-yl)-4,5-bis(ethenyl)-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione;ethane;methanol is sourced from PubChem (CID 142023798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).