(5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate

C28H22O8 — CID 162815471

IUPAC(5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate
SMILESCC(=O)OC1c2c3c(c(O)c4c2C(Cc2c(O)cc(C)cc2-4)OC1C)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C28H22O8/c1-10-7-15-14(17(31)8-10)9-18-21-20(15)27(34)24-22(23(21)28(11(2)35-18)36-12(3)29)26(33)19-13(25(24)32)5-4-6-16(19)30/h4-8,11,18,28,30-31,34H,9H2,1-3H3
InChIKeyHTMHRMTVLWOVAR-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.17
Rot. Bonds1

About (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate

(5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate (PubChem CID 162815471) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate.

Molecular Properties

Compound Name(5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate
PubChem CID162815471
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name(5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate
SMILESCC(=O)OC1c2c3c(c(O)c4c2C(Cc2c(O)cc(C)cc2-4)OC1C)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C28H22O8/c1-10-7-15-14(17(31)8-10)9-18-21-20(15)27(34)24-22(23(21)28(11(2)35-18)36-12(3)29)26(33)19-13(25(24)32)5-4-6-16(19)30/h4-8,11,18,28,30-31,34H,9H2,1-3H3
InChIKeyHTMHRMTVLWOVAR-UHFFFAOYSA-N
XLogP4.17
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

8-acetyl-1,6,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 23349623
[(7S,13R)-3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl] acetate
CID 162910822
[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
CID 14832179
[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
CID 11089416
(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
CID 21325759
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
(7R,8S,13R)-3,8,13,19,26-pentahydroxy-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 162958637
(8aR,9S,12aS)-4,6,9,10-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-8,9,10,12a-tetrahydroindeno[1,2-a]anthracene-5,13-dione
CID 155934531
8-acetyl-1,6,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methanol;methoxymethane;2-methylideneoxane
CID 177059935
(7R,13R)-3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 132512210

Frequently Asked Questions

What is the IUPAC name of (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate?
The IUPAC name of (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate (CID 162815471) is (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate.
What is the SMILES notation for (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate?
The canonical SMILES for (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate is CC(=O)OC1c2c3c(c(O)c4c2C(Cc2c(O)cc(C)cc2-4)OC1C)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate?
The InChIKey is HTMHRMTVLWOVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8/c1-10-7-15-14(17(31)8-10)9-18-21-20(15)27(34)24-22(23(21)28(11(2)35-18)36-12(3)29)26(33)19-13(25(24)32)5-4-6-16(19)30/h4-8,11,18,28,30-31,34H,9H2,1-3H3.
What are the key properties of (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate?
(5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate has a molecular weight of 486.48 g/mol, XLogP of 4.17, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate is sourced from PubChem (CID 162815471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).