methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate

C29H34O13 — CID 137256752

IUPACmethyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](C)C2=C(C(=O)c3c(O)c4c(c(O)c3C2=O)C2(O)C(C)OC4CC2OC2CCC(O)C(C)O2)[C@@H]1O
InChIInChI=1S/C29H34O13/c1-9-12(30)5-6-17(40-9)42-15-7-13-19-23(29(15,37)11(3)41-13)28(36)22-21(26(19)34)27(35)20-18(25(22)33)10(2)39-14(24(20)32)8-16(31)38-4/h9-15,17,24,30,32,34,36-37H,5-8H2,1-4H3/t9?,10-,11?,12?,13?,14-,15?,17?,24+,29?/m0/s1
InChIKeyHOVGTAOFFSSHJW-QWUAGISRSA-N
MW590.58 g/mol
LogP0.81
Rot. Bonds4

About methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate

methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate (PubChem CID 137256752) has the molecular formula C29H34O13 and a molecular weight of 590.58 g/mol. Its IUPAC name is methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
PubChem CID137256752
Molecular FormulaC29H34O13
Molecular Weight590.58 g/mol
Exact Mass590.20
IUPAC Namemethyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](C)C2=C(C(=O)c3c(O)c4c(c(O)c3C2=O)C2(O)C(C)OC4CC2OC2CCC(O)C(C)O2)[C@@H]1O
InChIInChI=1S/C29H34O13/c1-9-12(30)5-6-17(40-9)42-15-7-13-19-23(29(15,37)11(3)41-13)28(36)22-21(26(19)34)27(35)20-18(25(22)33)10(2)39-14(24(20)32)8-16(31)38-4/h9-15,17,24,30,32,34,36-37H,5-8H2,1-4H3/t9?,10-,11?,12?,13?,14-,15?,17?,24+,29?/m0/s1
InChIKeyHOVGTAOFFSSHJW-QWUAGISRSA-N
XLogP0.81
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,7S,9S,10S,16S,18S,19S)-1,3,10,14-tetrahydroxy-19-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137238263
(Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid
CID 163055475
(7S,11S,13S)-5,15,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 118500706
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908
2-[(1S,9S,10S,16R,18R)-1,5,10,12,19-pentahydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),4,6(11),12-tetraen-9-yl]acetic acid
CID 163052840
(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
CID 136700183
(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 154804757
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 163056299
2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
CID 85040553
2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162888267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate?
The IUPAC name of methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate (CID 137256752) is methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate.
What is the SMILES notation for methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate?
The canonical SMILES for methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate is COC(=O)C[C@@H]1O[C@@H](C)C2=C(C(=O)c3c(O)c4c(c(O)c3C2=O)C2(O)C(C)OC4CC2OC2CCC(O)C(C)O2)[C@@H]1O.
What is the InChIKey of methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate?
The InChIKey is HOVGTAOFFSSHJW-QWUAGISRSA-N. The full InChI is InChI=1S/C29H34O13/c1-9-12(30)5-6-17(40-9)42-15-7-13-19-23(29(15,37)11(3)41-13)28(36)22-21(26(19)34)27(35)20-18(25(22)33)10(2)39-14(24(20)32)8-16(31)38-4/h9-15,17,24,30,32,34,36-37H,5-8H2,1-4H3/t9?,10-,11?,12?,13?,14-,15?,17?,24+,29?/m0/s1.
What are the key properties of methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate?
methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate has a molecular weight of 590.58 g/mol, XLogP of 0.81, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate is sourced from PubChem (CID 137256752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).