2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione

C48H59NO19 — CID 11468751

IUPAC2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
SMILESCOC1CC(OC2CCC(OC3CC(O)c4c(oc5c6c7c(c(O)c5c4=O)-c4c(cc5c(c4O)C(=O)N4CCOC4(C)C5)CC7OCO6)C3O)OC2C)OC(C)C1OC1COC(C)C(O)C1OC
InChIInChI=1S/C48H59NO19/c1-18-24(65-30-14-27(57-5)42(20(3)64-30)67-28-16-59-19(2)37(51)43(28)58-6)7-8-29(63-18)66-26-13-23(50)33-40(54)36-41(55)35-31-21(11-22-15-48(4)49(9-10-62-48)47(56)32(22)39(31)53)12-25-34(35)45(61-17-60-25)46(36)68-44(33)38(26)52/h11,18-20,23-30,37-38,42-43,50-53,55H,7-10,12-17H2,1-6H3
InChIKeyKXOLVHFDJGOGPK-UHFFFAOYSA-N
MW953.99 g/mol
LogP3.04
Rot. Bonds8

About 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione

2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione (PubChem CID 11468751) has the molecular formula C48H59NO19 and a molecular weight of 953.99 g/mol. Its IUPAC name is 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione.

Molecular Properties

Compound Name2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
PubChem CID11468751
Molecular FormulaC48H59NO19
Molecular Weight953.99 g/mol
Exact Mass953.37
IUPAC Name2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
SMILESCOC1CC(OC2CCC(OC3CC(O)c4c(oc5c6c7c(c(O)c5c4=O)-c4c(cc5c(c4O)C(=O)N4CCOC4(C)C5)CC7OCO6)C3O)OC2C)OC(C)C1OC1COC(C)C(O)C1OC
InChIInChI=1S/C48H59NO19/c1-18-24(65-30-14-27(57-5)42(20(3)64-30)67-28-16-59-19(2)37(51)43(28)58-6)7-8-29(63-18)66-26-13-23(50)33-40(54)36-41(55)35-31-21(11-22-15-48(4)49(9-10-62-48)47(56)32(22)39(31)53)12-25-34(35)45(61-17-60-25)46(36)68-44(33)38(26)52/h11,18-20,23-30,37-38,42-43,50-53,55H,7-10,12-17H2,1-6H3
InChIKeyKXOLVHFDJGOGPK-UHFFFAOYSA-N
XLogP3.04
TPSA253.20 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.99
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione with MolForge

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Related Compounds

(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
CID 163062408
(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
CID 162969602
(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione
CID 139588977
(7R,10S,17S)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
CID 163053453
(7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
CID 20834269
3,12,13,22,26-pentahydroxy-19-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18,20,22,25-nonaene-5,24-dione
CID 163019978
5,10-dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
CID 76513741
(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11194238
(3S,6R,8R)-15-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,14-trihydroxy-3-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione
CID 3086507
3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
1-[(3S,8S,9R,10R,12R,13S,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 100973037
3,4a,8-trihydroxy-9-[5-hydroxy-4-[5-(4-hydroxy-6-methyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162925375

Frequently Asked Questions

What is the IUPAC name of 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
The IUPAC name of 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione (CID 11468751) is 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione.
What is the SMILES notation for 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
The canonical SMILES for 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione is COC1CC(OC2CCC(OC3CC(O)c4c(oc5c6c7c(c(O)c5c4=O)-c4c(cc5c(c4O)C(=O)N4CCOC4(C)C5)CC7OCO6)C3O)OC2C)OC(C)C1OC1COC(C)C(O)C1OC.
What is the InChIKey of 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
The InChIKey is KXOLVHFDJGOGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59NO19/c1-18-24(65-30-14-27(57-5)42(20(3)64-30)67-28-16-59-19(2)37(51)43(28)58-6)7-8-29(63-18)66-26-13-23(50)33-40(54)36-41(55)35-31-21(11-22-15-48(4)49(9-10-62-48)47(56)32(22)39(31)53)12-25-34(35)45(61-17-60-25)46(36)68-44(33)38(26)52/h11,18-20,23-30,37-38,42-43,50-53,55H,7-10,12-17H2,1-6H3.
What are the key properties of 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione has a molecular weight of 953.99 g/mol, XLogP of 3.04, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione is sourced from PubChem (CID 11468751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).