ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane

C55H86O12 — CID 158787996

IUPACethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane
SMILESC.CC.Cc1ccc(CCCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@@H](O)[C@@H](O)CC=C2.Cc1ccc(CCCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.[3H]C
InChIInChI=1S/C27H38O6.C24H34O6.C2H6.2CH4/c1-17-13-15-22(29)25-23(32-27(4,5)33-25)11-8-10-21-20(9-6-7-16-28)14-12-18(2)24(21)26(30)31-19(17)3;1-15-11-13-21(27)23(28)20(26)9-6-8-19-18(7-4-5-14-25)12-10-16(2)22(19)24(29)30-17(15)3;1-2;;/h8,10,12-15,17,19,22-23,25,28-29H,6-7,9,11,16H2,1-5H3;6,8,10-13,15,17,20-21,23,25-28H,4-5,7,9,14H2,1-3H3;1-2H3;2*1H4/b10-8?,15-13-;8-6?,13-11-;;;/t17-,19+,22?,23+,25-;15-,17+,20+,21?,23+;;;/m11.../s1/i;;;1T;
InChIKeyIRXQFCGYOAGGST-FGJFWRSWSA-N
MW941.29 g/mol
LogP9.19
Rot. Bonds8

About ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane

ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane (PubChem CID 158787996) has the molecular formula C55H86O12 and a molecular weight of 941.29 g/mol. Its IUPAC name is ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane.

Molecular Properties

Compound Nameethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane
PubChem CID158787996
Molecular FormulaC55H86O12
Molecular Weight941.29 g/mol
Exact Mass940.62
IUPAC Nameethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane
SMILESC.CC.Cc1ccc(CCCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@@H](O)[C@@H](O)CC=C2.Cc1ccc(CCCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.[3H]C
InChIInChI=1S/C27H38O6.C24H34O6.C2H6.2CH4/c1-17-13-15-22(29)25-23(32-27(4,5)33-25)11-8-10-21-20(9-6-7-16-28)14-12-18(2)24(21)26(30)31-19(17)3;1-15-11-13-21(27)23(28)20(26)9-6-8-19-18(7-4-5-14-25)12-10-16(2)22(19)24(29)30-17(15)3;1-2;;/h8,10,12-15,17,19,22-23,25,28-29H,6-7,9,11,16H2,1-5H3;6,8,10-13,15,17,20-21,23,25-28H,4-5,7,9,14H2,1-3H3;1-2H3;2*1H4/b10-8?,15-13-;8-6?,13-11-;;;/t17-,19+,22?,23+,25-;15-,17+,20+,21?,23+;;;/m11.../s1/i;;;1T;
InChIKeyIRXQFCGYOAGGST-FGJFWRSWSA-N
XLogP9.19
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.29
LogP ≤ 59.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane?
The IUPAC name of ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane (CID 158787996) is ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane.
What is the SMILES notation for ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane?
The canonical SMILES for ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane is C.CC.Cc1ccc(CCCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@@H](O)[C@@H](O)CC=C2.Cc1ccc(CCCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.[3H]C.
What is the InChIKey of ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane?
The InChIKey is IRXQFCGYOAGGST-FGJFWRSWSA-N. The full InChI is InChI=1S/C27H38O6.C24H34O6.C2H6.2CH4/c1-17-13-15-22(29)25-23(32-27(4,5)33-25)11-8-10-21-20(9-6-7-16-28)14-12-18(2)24(21)26(30)31-19(17)3;1-15-11-13-21(27)23(28)20(26)9-6-8-19-18(7-4-5-14-25)12-10-16(2)22(19)24(29)30-17(15)3;1-2;;/h8,10,12-15,17,19,22-23,25,28-29H,6-7,9,11,16H2,1-5H3;6,8,10-13,15,17,20-21,23,25-28H,4-5,7,9,14H2,1-3H3;1-2H3;2*1H4/b10-8?,15-13-;8-6?,13-11-;;;/t17-,19+,22?,23+,25-;15-,17+,20+,21?,23+;;;/m11.../s1/i;;;1T;.
What are the key properties of ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane?
ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane has a molecular weight of 941.29 g/mol, XLogP of 9.19, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane is sourced from PubChem (CID 158787996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).