(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone

C30H26O12 — CID 139586535

IUPAC(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
SMILESCOC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)-c1c2c(c(O)c(OC)c1[C@H](C(C)=O)[C@](C)(O)C3)C(=O)C=C(OC)C2=O
InChIInChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m0/s1
InChIKeyUVHNWRDTZAYVST-YUDQIZAISA-N
MW578.53 g/mol
LogP2.58
Rot. Bonds5

About (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone

(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone (PubChem CID 139586535) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone.

Molecular Properties

Compound Name(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
PubChem CID139586535
Molecular FormulaC30H26O12
Molecular Weight578.53 g/mol
Exact Mass578.14
IUPAC Name(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
SMILESCOC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)-c1c2c(c(O)c(OC)c1[C@H](C(C)=O)[C@](C)(O)C3)C(=O)C=C(OC)C2=O
InChIInChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m0/s1
InChIKeyUVHNWRDTZAYVST-YUDQIZAISA-N
XLogP2.58
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone with MolForge

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Related Compounds

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7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
CID 162964157
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
5,10-dihydroxy-2-methoxy-7-methyl-9-[(6S)-1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]anthracene-1,4-dione
CID 154497273
3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone
CID 162984155
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
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CID 177375408
3,3',4',9',10-pentahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 5358914

Frequently Asked Questions

What is the IUPAC name of (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone?
The IUPAC name of (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone (CID 139586535) is (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone.
What is the SMILES notation for (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone?
The canonical SMILES for (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone is COC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)-c1c2c(c(O)c(OC)c1[C@H](C(C)=O)[C@](C)(O)C3)C(=O)C=C(OC)C2=O.
What is the InChIKey of (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone?
The InChIKey is UVHNWRDTZAYVST-YUDQIZAISA-N. The full InChI is InChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m0/s1.
What are the key properties of (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone?
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone has a molecular weight of 578.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone is sourced from PubChem (CID 139586535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).