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

C47H56O20 — CID 163019978

IUPAC3,12,13,22,26-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
SMILESCCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4c(OC5CC(O)C(OC6CC(O)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)ccc(O)c4c(=O)c2c1O)C(O)C3O
InChIInChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(38(53)30(19)47(57)63-20)33-34(41(56)37(21)52)45(59-6)46-35(40(33)55)39(54)32-22(48)9-10-25(44(32)67-46)64-27-13-23(49)42(17(3)61-27)65-28-14-24(50)43(18(4)62-28)66-29-15-26(58-5)36(51)16(2)60-29/h9-10,12,16-18,20,23-24,26-29,36-37,41-43,48-53,55-56H,7-8,11,13-15H2,1-6H3
InChIKeyHOPUZUODYWTEGF-UHFFFAOYSA-N
MW940.94 g/mol
LogP3.35
Rot. Bonds10

About 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

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 (PubChem CID 163019978) has the molecular formula C47H56O20 and a molecular weight of 940.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,12,13,22,26-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
PubChem CID163019978
Molecular FormulaC47H56O20
Molecular Weight940.94 g/mol
Exact Mass940.34
IUPAC Name3,12,13,22,26-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
SMILESCCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4c(OC5CC(O)C(OC6CC(O)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)ccc(O)c4c(=O)c2c1O)C(O)C3O
InChIInChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(38(53)30(19)47(57)63-20)33-34(41(56)37(21)52)45(59-6)46-35(40(33)55)39(54)32-22(48)9-10-25(44(32)67-46)64-27-13-23(49)42(17(3)61-27)65-28-14-24(50)43(18(4)62-28)66-29-15-26(58-5)36(51)16(2)60-29/h9-10,12,16-18,20,23-24,26-29,36-37,41-43,48-53,55-56H,7-8,11,13-15H2,1-6H3
InChIKeyHOPUZUODYWTEGF-UHFFFAOYSA-N
XLogP3.35
TPSA292.19 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.94
LogP ≤ 53.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(12S,13R)-3,12,13,21,22,26-hexahydroxy-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(23),19,21,25-nonaene-5,24-dione
CID 102470959
(12S,13S)-3,12,13,21,22,26-hexahydroxy-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(23),19,21,25-nonaene-5,24-dione
CID 102470958
(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one
CID 42642973
(4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91858311
(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
10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide
CID 101408448
(6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 134844702
(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
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
(4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91853555
(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-ol
CID 102276288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4c(OC5CC(O)C(OC6CC(O)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)ccc(O)c4c(=O)c2c1O)C(O)C3O.
What is the InChIKey of 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?
The InChIKey is HOPUZUODYWTEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(38(53)30(19)47(57)63-20)33-34(41(56)37(21)52)45(59-6)46-35(40(33)55)39(54)32-22(48)9-10-25(44(32)67-46)64-27-13-23(49)42(17(3)61-27)65-28-14-24(50)43(18(4)62-28)66-29-15-26(58-5)36(51)16(2)60-29/h9-10,12,16-18,20,23-24,26-29,36-37,41-43,48-53,55-56H,7-8,11,13-15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 940.94 g/mol, XLogP of 3.35, 10 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163019978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).