[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate

C41H70O10 — CID 59078327

IUPAC[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
SMILESC=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@H]1OC=O
InChIInChI=1S/C41H70O10/c1-16-32-26(6)35(46-21-43)27(7)34(45-20-42)23(3)18-41(14,15)37(51-39-25(5)22(2)17-24(4)47-39)28(8)36(29(9)38(44)49-32)50-33-19-40(12,13)30(10)31(11)48-33/h20-25,27-37,39H,6,16-19H2,1-5,7-15H3/t22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?/m0/s1
InChIKeyDDKBRTJGOGVPCW-KHUTVSELSA-N
MW723.00 g/mol
LogP7.90
Rot. Bonds9

About [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate

[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate (PubChem CID 59078327) has the molecular formula C41H70O10 and a molecular weight of 723.00 g/mol. Its IUPAC name is [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate.

Molecular Properties

Compound Name[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
PubChem CID59078327
Molecular FormulaC41H70O10
Molecular Weight723.00 g/mol
Exact Mass722.50
IUPAC Name[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
SMILESC=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@H]1OC=O
InChIInChI=1S/C41H70O10/c1-16-32-26(6)35(46-21-43)27(7)34(45-20-42)23(3)18-41(14,15)37(51-39-25(5)22(2)17-24(4)47-39)28(8)36(29(9)38(44)49-32)50-33-19-40(12,13)30(10)31(11)48-33/h20-25,27-37,39H,6,16-19H2,1-5,7-15H3/t22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?/m0/s1
InChIKeyDDKBRTJGOGVPCW-KHUTVSELSA-N
XLogP7.90
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
(1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078288
(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 59078305
(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078325
(3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078383
(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078432
(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one
CID 60092019
(3R,4S,5S,6R,9R,10S,11S,12R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 60092024
(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-9-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6,8,10,12,17-pentamethyl-2-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecane-5,15-dione
CID 60092032
(3R,7S,9R,12R,13S,15S,17S,18S)-9-[(Z)-4-ethylhex-2-en-2-yl]-7,13,17-trimethoxy-12-(methoxymethoxy)-3,18,20,20-tetramethyl-2,4,10,19-tetraoxatricyclo[13.3.1.11,5]icosan-11-one
CID 60127726
(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one;(3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 160530522

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?
The IUPAC name of [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate (CID 59078327) is [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate.
What is the SMILES notation for [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?
The canonical SMILES for [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate is C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@H]1OC=O.
What is the InChIKey of [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?
The InChIKey is DDKBRTJGOGVPCW-KHUTVSELSA-N. The full InChI is InChI=1S/C41H70O10/c1-16-32-26(6)35(46-21-43)27(7)34(45-20-42)23(3)18-41(14,15)37(51-39-25(5)22(2)17-24(4)47-39)28(8)36(29(9)38(44)49-32)50-33-19-40(12,13)30(10)31(11)48-33/h20-25,27-37,39H,6,16-19H2,1-5,7-15H3/t22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?/m0/s1.
What are the key properties of [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?
[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate has a molecular weight of 723.00 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate is sourced from PubChem (CID 59078327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).