[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane

C37H68O11 — CID 145467430

IUPAC[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane
SMILESCC.CC.CCC.CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)C(OC(C)=O)C[C@@H](C)OC(=O)[C@@H]2C)OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C30H48O11.C3H8.2C2H6/c1-15-10-16(2)26(41-25-12-24(35-9)27(20(6)38-25)40-22(8)32)19(5)29(34)37-17(3)11-23(39-21(7)31)18(4)28(33)30(13-15)14-36-30;1-3-2;2*1-2/h15-20,23-27H,10-14H2,1-9H3;3H2,1-2H3;2*1-2H3/t15-,16-,17-,18-,19-,20?,23?,24-,25+,26+,27+,30-;;;/m1.../s1
InChIKeyTUXRLHWUJLQCDE-SIFPXWFYSA-N
MW688.94 g/mol
LogP6.85
Rot. Bonds5

About [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane

[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane (PubChem CID 145467430) has the molecular formula C37H68O11 and a molecular weight of 688.94 g/mol. Its IUPAC name is [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane.

Molecular Properties

Compound Name[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane
PubChem CID145467430
Molecular FormulaC37H68O11
Molecular Weight688.94 g/mol
Exact Mass688.48
IUPAC Name[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane
SMILESCC.CC.CCC.CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)C(OC(C)=O)C[C@@H](C)OC(=O)[C@@H]2C)OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C30H48O11.C3H8.2C2H6/c1-15-10-16(2)26(41-25-12-24(35-9)27(20(6)38-25)40-22(8)32)19(5)29(34)37-17(3)11-23(39-21(7)31)18(4)28(33)30(13-15)14-36-30;1-3-2;2*1-2/h15-20,23-27H,10-14H2,1-9H3;3H2,1-2H3;2*1-2H3/t15-,16-,17-,18-,19-,20?,23?,24-,25+,26+,27+,30-;;;/m1.../s1
InChIKeyTUXRLHWUJLQCDE-SIFPXWFYSA-N
XLogP6.85
TPSA136.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane with MolForge

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Related Compounds

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[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane?
The IUPAC name of [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane (CID 145467430) is [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane.
What is the SMILES notation for [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane?
The canonical SMILES for [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane is CC.CC.CCC.CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)C(OC(C)=O)C[C@@H](C)OC(=O)[C@@H]2C)OC(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane?
The InChIKey is TUXRLHWUJLQCDE-SIFPXWFYSA-N. The full InChI is InChI=1S/C30H48O11.C3H8.2C2H6/c1-15-10-16(2)26(41-25-12-24(35-9)27(20(6)38-25)40-22(8)32)19(5)29(34)37-17(3)11-23(39-21(7)31)18(4)28(33)30(13-15)14-36-30;1-3-2;2*1-2/h15-20,23-27H,10-14H2,1-9H3;3H2,1-2H3;2*1-2H3/t15-,16-,17-,18-,19-,20?,23?,24-,25+,26+,27+,30-;;;/m1.../s1.
What are the key properties of [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane?
[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane has a molecular weight of 688.94 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane is sourced from PubChem (CID 145467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).