[(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

C29H22O10 — CID 162910822

IUPAC[(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
SMILESCOc1c2c(c(O)c3c1[C@H](OC(C)=O)Cc1cc4c(c(O)c1-3)C(=O)O[C@@H](C)C4)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C29H22O10/c1-10-7-12-8-13-9-16(39-11(2)30)20-21(17(13)25(33)18(12)29(36)38-10)27(35)22-23(28(20)37-3)26(34)19-14(24(22)32)5-4-6-15(19)31/h4-6,8,10,16,31,33,35H,7,9H2,1-3H3/t10-,16+/m0/s1
InChIKeyKPZZVJIBEBNPBQ-MGPLVRAMSA-N
MW530.49 g/mol
LogP3.52
Rot. Bonds2

About [(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

[(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 (PubChem CID 162910822) has the molecular formula C29H22O10 and a molecular weight of 530.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162910822
Molecular FormulaC29H22O10
Molecular Weight530.49 g/mol
Exact Mass530.12
IUPAC Name[(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
SMILESCOc1c2c(c(O)c3c1[C@H](OC(C)=O)Cc1cc4c(c(O)c1-3)C(=O)O[C@@H](C)C4)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C29H22O10/c1-10-7-12-8-13-9-16(39-11(2)30)20-21(17(13)25(33)18(12)29(36)38-10)27(35)22-23(28(20)37-3)26(34)19-14(24(22)32)5-4-6-15(19)31/h4-6,8,10,16,31,33,35H,7,9H2,1-3H3/t10-,16+/m0/s1
InChIKeyKPZZVJIBEBNPBQ-MGPLVRAMSA-N
XLogP3.52
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
(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
(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
(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 139590141
3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
CID 162975052
(7S)-3,18-dihydroxy-13-methoxy-7-methyl-6,25-dioxahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2,4(9),10,12,15(24),17(22),18,20-nonaene-5,16,23-trione
CID 162902472
[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
CID 11089416
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(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
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
CID 162998589
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1c2c(c(O)c3c1[C@H](OC(C)=O)Cc1cc4c(c(O)c1-3)C(=O)O[C@@H](C)C4)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of [(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?
The InChIKey is KPZZVJIBEBNPBQ-MGPLVRAMSA-N. The full InChI is InChI=1S/C29H22O10/c1-10-7-12-8-13-9-16(39-11(2)30)20-21(17(13)25(33)18(12)29(36)38-10)27(35)22-23(28(20)37-3)26(34)19-14(24(22)32)5-4-6-15(19)31/h4-6,8,10,16,31,33,35H,7,9H2,1-3H3/t10-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 530.49 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162910822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).