(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione

C40H63NO13 — CID 89149934

IUPAC(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
SMILESCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2OC(C)C(O)C(N)C2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(C)=O
InChIInChI=1S/C40H63NO13/c1-5-15-28-18-12-10-8-7-9-11-13-19-29(53-39-37(48)35(41)36(47)25(4)51-39)21-33-34(24(3)42)32(46)23-40(50,54-33)22-27(44)17-14-16-26(43)20-31(45)30(6-2)38(49)52-28/h7-13,19,25,27-37,39,44-48,50H,5-6,14-18,20-23,41H2,1-4H3/b8-7+,11-9+,12-10+,19-13+/t25?,27-,28+,29-,30-,31+,32-,33-,34+,35?,36?,37?,39?,40+/m0/s1
InChIKeyRWBFULMAEBDHOY-URHXJOSPSA-N
MW765.94 g/mol
LogP2.21
Rot. Bonds6

About (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione

(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione (PubChem CID 89149934) has the molecular formula C40H63NO13 and a molecular weight of 765.94 g/mol. Its IUPAC name is (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione.

Molecular Properties

Compound Name(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
PubChem CID89149934
Molecular FormulaC40H63NO13
Molecular Weight765.94 g/mol
Exact Mass765.43
IUPAC Name(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
SMILESCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2OC(C)C(O)C(N)C2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(C)=O
InChIInChI=1S/C40H63NO13/c1-5-15-28-18-12-10-8-7-9-11-13-19-29(53-39-37(48)35(41)36(47)25(4)51-39)21-33-34(24(3)42)32(46)23-40(50,54-33)22-27(44)17-14-16-26(43)20-31(45)30(6-2)38(49)52-28/h7-13,19,25,27-37,39,44-48,50H,5-6,14-18,20-23,41H2,1-4H3/b8-7+,11-9+,12-10+,19-13+/t25?,27-,28+,29-,30-,31+,32-,33-,34+,35?,36?,37?,39?,40+/m0/s1
InChIKeyRWBFULMAEBDHOY-URHXJOSPSA-N
XLogP2.21
TPSA235.53 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione with MolForge

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Related Compounds

(1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
CID 162866155
(19Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
CID 20842429
(3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
CID 125125082
(19E,21E,23E,25E)-18-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid;(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid;(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
CID 167543488
(15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid
CID 176522595
(1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
CID 90874368
(1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
CID 162869948
(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
CID 121324291
(15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid
CID 118689583
(1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
CID 166642652
(7E,13E,15E,17E,19E)-21-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
CID 169492048
(1R,3S,5S,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-ethyl-1,3,5,9,11,17,37-heptahydroxy-16,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CID 163020613

Frequently Asked Questions

What is the IUPAC name of (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?
The IUPAC name of (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione (CID 89149934) is (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione.
What is the SMILES notation for (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?
The canonical SMILES for (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione is CCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2OC(C)C(O)C(N)C2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(C)=O.
What is the InChIKey of (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?
The InChIKey is RWBFULMAEBDHOY-URHXJOSPSA-N. The full InChI is InChI=1S/C40H63NO13/c1-5-15-28-18-12-10-8-7-9-11-13-19-29(53-39-37(48)35(41)36(47)25(4)51-39)21-33-34(24(3)42)32(46)23-40(50,54-33)22-27(44)17-14-16-26(43)20-31(45)30(6-2)38(49)52-28/h7-13,19,25,27-37,39,44-48,50H,5-6,14-18,20-23,41H2,1-4H3/b8-7+,11-9+,12-10+,19-13+/t25?,27-,28+,29-,30-,31+,32-,33-,34+,35?,36?,37?,39?,40+/m0/s1.
What are the key properties of (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione has a molecular weight of 765.94 g/mol, XLogP of 2.21, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione is sourced from PubChem (CID 89149934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).