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

C30H18O9 — CID 162788197

IUPAC5,9,21,24-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
SMILESCc1cc(O)c2c(c1)C(=O)C13Cc4cc(O)c5c(c4C1C=CC(=O)C3(O)C2=O)C(=O)c1cccc(O)c1C5=O
InChIInChI=1S/C30H18O9/c1-11-7-14-22(17(32)8-11)28(38)30(39)19(34)6-5-15-20-12(10-29(15,30)27(14)37)9-18(33)23-24(20)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,31-33,39H,10H2,1H3
InChIKeySAMXOERPOHKPHJ-UHFFFAOYSA-N
MW522.47 g/mol
LogP2.46
Rot. Bonds

About 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

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 (PubChem CID 162788197) has the molecular formula C30H18O9 and a molecular weight of 522.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,9,21,24-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
PubChem CID162788197
Molecular FormulaC30H18O9
Molecular Weight522.47 g/mol
Exact Mass522.10
IUPAC Name5,9,21,24-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
SMILESCc1cc(O)c2c(c1)C(=O)C13Cc4cc(O)c5c(c4C1C=CC(=O)C3(O)C2=O)C(=O)c1cccc(O)c1C5=O
InChIInChI=1S/C30H18O9/c1-11-7-14-22(17(32)8-11)28(38)30(39)19(34)6-5-15-20-12(10-29(15,30)27(14)37)9-18(33)23-24(20)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,31-33,39H,10H2,1H3
InChIKeySAMXOERPOHKPHJ-UHFFFAOYSA-N
XLogP2.46
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
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
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 5458849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O)c2c(c1)C(=O)C13Cc4cc(O)c5c(c4C1C=CC(=O)C3(O)C2=O)C(=O)c1cccc(O)c1C5=O.
What is the InChIKey of 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?
The InChIKey is SAMXOERPOHKPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O9/c1-11-7-14-22(17(32)8-11)28(38)30(39)19(34)6-5-15-20-12(10-29(15,30)27(14)37)9-18(33)23-24(20)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,31-33,39H,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 522.47 g/mol, XLogP of 2.46, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162788197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).