methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate

C33H44O13 — CID 162972278

IUPACmethyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
SMILESCOC(=O)C[C@H](OC(C)=O)[C@]1(C)C2C(OC(C)=O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)[C@H](OC(C)=O)C[C@H]1C(C)(C)O
InChIInChI=1S/C33H44O13/c1-16(34)42-20-14-30(6)26(19-10-11-41-15-19)45-28(38)27-33(30,46-27)32(8)23(44-18(3)36)12-21(29(4,5)39)31(7,25(20)32)22(43-17(2)35)13-24(37)40-9/h10-11,15,20-23,25-27,39H,12-14H2,1-9H3/t20?,21-,22-,23+,25?,26-,27+,30-,31+,32+,33+/m0/s1
InChIKeyRSIYXEAXVGYFPE-BWKLBDCCSA-N
MW648.70 g/mol
LogP3.20
Rot. Bonds8

About methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate

methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate (PubChem CID 162972278) has the molecular formula C33H44O13 and a molecular weight of 648.70 g/mol. Its IUPAC name is methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
PubChem CID162972278
Molecular FormulaC33H44O13
Molecular Weight648.70 g/mol
Exact Mass648.28
IUPAC Namemethyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
SMILESCOC(=O)C[C@H](OC(C)=O)[C@]1(C)C2C(OC(C)=O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)[C@H](OC(C)=O)C[C@H]1C(C)(C)O
InChIInChI=1S/C33H44O13/c1-16(34)42-20-14-30(6)26(19-10-11-41-15-19)45-28(38)27-33(30,46-27)32(8)23(44-18(3)36)12-21(29(4,5)39)31(7,25(20)32)22(43-17(2)35)13-24(37)40-9/h10-11,15,20-23,25-27,39H,12-14H2,1-9H3/t20?,21-,22-,23+,25?,26-,27+,30-,31+,32+,33+/m0/s1
InChIKeyRSIYXEAXVGYFPE-BWKLBDCCSA-N
XLogP3.20
TPSA177.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate with MolForge

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Related Compounds

(3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
CID 124708033
[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101366554
[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162880216
[(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate
CID 163006377
[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101366555
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 44593527
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 163051497
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate?
The IUPAC name of methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate (CID 162972278) is methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate?
The canonical SMILES for methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate is COC(=O)C[C@H](OC(C)=O)[C@]1(C)C2C(OC(C)=O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)[C@H](OC(C)=O)C[C@H]1C(C)(C)O.
What is the InChIKey of methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate?
The InChIKey is RSIYXEAXVGYFPE-BWKLBDCCSA-N. The full InChI is InChI=1S/C33H44O13/c1-16(34)42-20-14-30(6)26(19-10-11-41-15-19)45-28(38)27-33(30,46-27)32(8)23(44-18(3)36)12-21(29(4,5)39)31(7,25(20)32)22(43-17(2)35)13-24(37)40-9/h10-11,15,20-23,25-27,39H,12-14H2,1-9H3/t20?,21-,22-,23+,25?,26-,27+,30-,31+,32+,33+/m0/s1.
What are the key properties of methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate?
methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate has a molecular weight of 648.70 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate is sourced from PubChem (CID 162972278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).