[(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate

C34H46O13 — CID 23259906

IUPAC[(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate
SMILESCO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4C[C@@H]5O[C@]56[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]5(C)[C@@H](C7COC(=O)C7)CC[C@@]56O)[C@@]4(C)C[C@H]3O[C@]21O
InChIInChI=1S/C34H46O13/c1-15-9-24(40-6)34(39)29(42-15)45-21-11-19-12-23-33(47-23)27(30(19,4)13-22(21)46-34)26(43-16(2)35)28(44-17(3)36)31(5)20(7-8-32(31,33)38)18-10-25(37)41-14-18/h11,15,18,20-24,26-29,38-39H,7-10,12-14H2,1-6H3/t15-,18?,20-,21-,22-,23+,24-,26+,27-,28+,29+,30+,31+,32-,33+,34+/m1/s1
InChIKeyCKSACAMUZVHUEF-OAQUIHTRSA-N
MW662.73 g/mol
LogP1.69
Rot. Bonds4

About [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate

[(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate (PubChem CID 23259906) has the molecular formula C34H46O13 and a molecular weight of 662.73 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate
PubChem CID23259906
Molecular FormulaC34H46O13
Molecular Weight662.73 g/mol
Exact Mass662.29
IUPAC Name[(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate
SMILESCO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4C[C@@H]5O[C@]56[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]5(C)[C@@H](C7COC(=O)C7)CC[C@@]56O)[C@@]4(C)C[C@H]3O[C@]21O
InChIInChI=1S/C34H46O13/c1-15-9-24(40-6)34(39)29(42-15)45-21-11-19-12-23-33(47-23)27(30(19,4)13-22(21)46-34)26(43-16(2)35)28(44-17(3)36)31(5)20(7-8-32(31,33)38)18-10-25(37)41-14-18/h11,15,18,20-24,26-29,38-39H,7-10,12-14H2,1-6H3/t15-,18?,20-,21-,22-,23+,24-,26+,27-,28+,29+,30+,31+,32-,33+,34+/m1/s1
InChIKeyCKSACAMUZVHUEF-OAQUIHTRSA-N
XLogP1.69
TPSA168.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate with MolForge

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Related Compounds

[(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 16736470
[10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 163062526
[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 101421378
[(1S,3S,5S,7S,9S,10S,12R,14R,15S,18R,19S,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
CID 154496199
[(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,20R,22S,23R)-20-acetyloxy-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-9-yl] acetate
CID 162934390
[(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-22-yl] acetate
CID 163046158
3-[(3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one
CID 15454172
9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one
CID 162860617
[(3R,5R,8S,9R,10R,13S,17R)-10,13-dimethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125125299
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
CID 71465059
(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162863416

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate (CID 23259906) is [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate is CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4C[C@@H]5O[C@]56[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]5(C)[C@@H](C7COC(=O)C7)CC[C@@]56O)[C@@]4(C)C[C@H]3O[C@]21O.
What is the InChIKey of [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate?
The InChIKey is CKSACAMUZVHUEF-OAQUIHTRSA-N. The full InChI is InChI=1S/C34H46O13/c1-15-9-24(40-6)34(39)29(42-15)45-21-11-19-12-23-33(47-23)27(30(19,4)13-22(21)46-34)26(43-16(2)35)28(44-17(3)36)31(5)20(7-8-32(31,33)38)18-10-25(37)41-14-18/h11,15,18,20-24,26-29,38-39H,7-10,12-14H2,1-6H3/t15-,18?,20-,21-,22-,23+,24-,26+,27-,28+,29+,30+,31+,32-,33+,34+/m1/s1.
What are the key properties of [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate?
[(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate has a molecular weight of 662.73 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate is sourced from PubChem (CID 23259906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).