5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione

C30H22O10 — CID 14263494

IUPAC5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione
SMILESCc1cc(O)c2c(c1)C(O)C13Cc4cc(O)c5c(c4C1C=CC(O)C3OC2=O)C(=O)c1c(O)ccc(O)c1C5=O
InChIInChI=1S/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28-16(33)3-2-13-19-11(9-30(13,28)27(12)38)8-18(35)23-24(19)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38H,9H2,1H3
InChIKeyKHJHNXVDMFGVEP-UHFFFAOYSA-N
MW542.50 g/mol
LogP2.42
Rot. Bonds

About 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione

5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione (PubChem CID 14263494) has the molecular formula C30H22O10 and a molecular weight of 542.50 g/mol. Its IUPAC name is 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione.

Molecular Properties

Compound Name5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione
PubChem CID14263494
Molecular FormulaC30H22O10
Molecular Weight542.50 g/mol
Exact Mass542.12
IUPAC Name5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione
SMILESCc1cc(O)c2c(c1)C(O)C13Cc4cc(O)c5c(c4C1C=CC(O)C3OC2=O)C(=O)c1c(O)ccc(O)c1C5=O
InChIInChI=1S/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28-16(33)3-2-13-19-11(9-30(13,28)27(12)38)8-18(35)23-24(19)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38H,9H2,1H3
InChIKeyKHJHNXVDMFGVEP-UHFFFAOYSA-N
XLogP2.42
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione 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

9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione
CID 162788186
(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
CID 139587365
(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
2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid
CID 163008007
5,9,21,24-tetrahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,20,22,29-pentone
CID 162788197
(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 162869427
(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
CID 162887105
1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one
CID 42625152
methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
CID 139590962
(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
CID 175981713
CID 175981713
[(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 16736465

Frequently Asked Questions

What is the IUPAC name of 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione?
The IUPAC name of 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione (CID 14263494) is 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione.
What is the SMILES notation for 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione?
The canonical SMILES for 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione is Cc1cc(O)c2c(c1)C(O)C13Cc4cc(O)c5c(c4C1C=CC(O)C3OC2=O)C(=O)c1c(O)ccc(O)c1C5=O.
What is the InChIKey of 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione?
The InChIKey is KHJHNXVDMFGVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28-16(33)3-2-13-19-11(9-30(13,28)27(12)38)8-18(35)23-24(19)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38H,9H2,1H3.
What are the key properties of 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione?
5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione has a molecular weight of 542.50 g/mol, XLogP of 2.42, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione is sourced from PubChem (CID 14263494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).