3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione

C29H24O9 — CID 16656643

IUPAC3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione
SMILESCCCC1(O)Cc2cc3ccc4c(O)c5c(cc4c3c(O)c2C(=O)O1)C(C)(O)c1cc(O)cc(O)c1C5=O
InChIInChI=1S/C29H24O9/c1-3-6-29(37)11-13-7-12-4-5-15-16(20(12)25(33)21(13)27(35)38-29)10-18-23(24(15)32)26(34)22-17(28(18,2)36)8-14(30)9-19(22)31/h4-5,7-10,30-33,36-37H,3,6,11H2,1-2H3
InChIKeyZUJFIGHDWAPKMX-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.82
Rot. Bonds2

About 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione

3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione (PubChem CID 16656643) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione.

Molecular Properties

Compound Name3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione
PubChem CID16656643
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Name3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione
SMILESCCCC1(O)Cc2cc3ccc4c(O)c5c(cc4c3c(O)c2C(=O)O1)C(C)(O)c1cc(O)cc(O)c1C5=O
InChIInChI=1S/C29H24O9/c1-3-6-29(37)11-13-7-12-4-5-15-16(20(12)25(33)21(13)27(35)38-29)10-18-23(24(15)32)26(34)22-17(28(18,2)36)8-14(30)9-19(22)31/h4-5,7-10,30-33,36-37H,3,6,11H2,1-2H3
InChIKeyZUJFIGHDWAPKMX-UHFFFAOYSA-N
XLogP3.82
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione?
The IUPAC name of 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione (CID 16656643) is 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione.
What is the SMILES notation for 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione?
The canonical SMILES for 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione is CCCC1(O)Cc2cc3ccc4c(O)c5c(cc4c3c(O)c2C(=O)O1)C(C)(O)c1cc(O)cc(O)c1C5=O.
What is the InChIKey of 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione?
The InChIKey is ZUJFIGHDWAPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c1-3-6-29(37)11-13-7-12-4-5-15-16(20(12)25(33)21(13)27(35)38-29)10-18-23(24(15)32)26(34)22-17(28(18,2)36)8-14(30)9-19(22)31/h4-5,7-10,30-33,36-37H,3,6,11H2,1-2H3.
What are the key properties of 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione?
3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione has a molecular weight of 516.50 g/mol, XLogP of 3.82, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione is sourced from PubChem (CID 16656643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).