(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione

C27H20O8 — CID 132512212

IUPAC(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(O)cccc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@@H](C)C3)CC2
InChIInChI=1S/C27H20O8/c1-10-8-12-9-11-6-7-14-19(16(11)23(30)17(12)27(33)35-10)25(32)20-21(26(14)34-2)24(31)18-13(22(20)29)4-3-5-15(18)28/h3-5,9-10,28,30,32H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyVDBDMDLSSKXMLC-JTQLQIEISA-N
MW472.45 g/mol
LogP3.45
Rot. Bonds1

About (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione

(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione (PubChem CID 132512212) has the molecular formula C27H20O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione.

Molecular Properties

Compound Name(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
PubChem CID132512212
Molecular FormulaC27H20O8
Molecular Weight472.45 g/mol
Exact Mass472.12
IUPAC Name(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(O)cccc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@@H](C)C3)CC2
InChIInChI=1S/C27H20O8/c1-10-8-12-9-11-6-7-14-19(16(11)23(30)17(12)27(33)35-10)25(32)20-21(26(14)34-2)24(31)18-13(22(20)29)4-3-5-15(18)28/h3-5,9-10,28,30,32H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyVDBDMDLSSKXMLC-JTQLQIEISA-N
XLogP3.45
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione?
The IUPAC name of (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione (CID 132512212) is (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione.
What is the SMILES notation for (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione?
The canonical SMILES for (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione is COc1c2c(c(O)c3c1C(=O)c1c(O)cccc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@@H](C)C3)CC2.
What is the InChIKey of (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione?
The InChIKey is VDBDMDLSSKXMLC-JTQLQIEISA-N. The full InChI is InChI=1S/C27H20O8/c1-10-8-12-9-11-6-7-14-19(16(11)23(30)17(12)27(33)35-10)25(32)20-21(26(14)34-2)24(31)18-13(22(20)29)4-3-5-15(18)28/h3-5,9-10,28,30,32H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione?
(7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione has a molecular weight of 472.45 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione is sourced from PubChem (CID 132512212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).