3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol

C58H94O4 — CID 159837864

IUPAC3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol
SMILESC=C(CC)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(O)C4CCC3(C)C2C1C.CC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C31H52.C27H42O4/c1-21-12-14-29(7)24(27(21,4)5)13-15-31(9)25(29)11-10-22-23-20-26(2,3)16-17-28(23,6)18-19-30(22,31)8;1-5-16(2)8-13-27(30)17(3)24-23(31-27)15-22-20-7-6-18-14-19(28)9-12-26(18,29)21(20)10-11-25(22,24)4/h20-22,24-25H,10-19H2,1-9H3;6,17,19-24,28-30H,2,5,7-15H2,1,3-4H3
InChIKeyNOHSPUFROCLFHP-UHFFFAOYSA-N
MW855.39 g/mol
LogP14.18
Rot. Bonds4

About 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol

3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol (PubChem CID 159837864) has the molecular formula C58H94O4 and a molecular weight of 855.39 g/mol. Its IUPAC name is 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol.

Molecular Properties

Compound Name3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol
PubChem CID159837864
Molecular FormulaC58H94O4
Molecular Weight855.39 g/mol
Exact Mass854.72
IUPAC Name3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol
SMILESC=C(CC)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(O)C4CCC3(C)C2C1C.CC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C31H52.C27H42O4/c1-21-12-14-29(7)24(27(21,4)5)13-15-31(9)25(29)11-10-22-23-20-26(2,3)16-17-28(23,6)18-19-30(22,31)8;1-5-16(2)8-13-27(30)17(3)24-23(31-27)15-22-20-7-6-18-14-19(28)9-12-26(18,29)21(20)10-11-25(22,24)4/h20-22,24-25H,10-19H2,1-9H3;6,17,19-24,28-30H,2,5,7-15H2,1,3-4H3
InChIKeyNOHSPUFROCLFHP-UHFFFAOYSA-N
XLogP14.18
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.39
LogP ≤ 514.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol 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

(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol
CID 165155338
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965
5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-3',16-diol
CID 162963395
3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905399
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
CID 71602727

Frequently Asked Questions

What is the IUPAC name of 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol?
The IUPAC name of 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol (CID 159837864) is 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol.
What is the SMILES notation for 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol?
The canonical SMILES for 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol is C=C(CC)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(O)C4CCC3(C)C2C1C.CC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C.
What is the InChIKey of 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol?
The InChIKey is NOHSPUFROCLFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52.C27H42O4/c1-21-12-14-29(7)24(27(21,4)5)13-15-31(9)25(29)11-10-22-23-20-26(2,3)16-17-28(23,6)18-19-30(22,31)8;1-5-16(2)8-13-27(30)17(3)24-23(31-27)15-22-20-7-6-18-14-19(28)9-12-26(18,29)21(20)10-11-25(22,24)4/h20-22,24-25H,10-19H2,1-9H3;6,17,19-24,28-30H,2,5,7-15H2,1,3-4H3.
What are the key properties of 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol?
3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol has a molecular weight of 855.39 g/mol, XLogP of 14.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6a,6b,8a,11,11,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene;7,9-dimethyl-6-(3-methylidenepentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,13,16-triol is sourced from PubChem (CID 159837864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).