bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate

C43H64O4 — CID 162858249

IUPACbis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate
SMILESC=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@@]13CC2=C
InChIInChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3/t28-,29-,30+,31+,32-,33-,36+,37+,40+,41+,42-,43-/m0/s1
InChIKeyCVIBVQWDDDIAHW-SBSKZWGHSA-N
MW644.98 g/mol
LogP10.40
Rot. Bonds4

About bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate

bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate (PubChem CID 162858249) has the molecular formula C43H64O4 and a molecular weight of 644.98 g/mol. Its IUPAC name is bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate.

Molecular Properties

Compound Namebis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate
PubChem CID162858249
Molecular FormulaC43H64O4
Molecular Weight644.98 g/mol
Exact Mass644.48
IUPAC Namebis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate
SMILESC=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@@]13CC2=C
InChIInChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3/t28-,29-,30+,31+,32-,33-,36+,37+,40+,41+,42-,43-/m0/s1
InChIKeyCVIBVQWDDDIAHW-SBSKZWGHSA-N
XLogP10.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate 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,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
methyl (1R,2R,3S,4S,5R,9S,10S,13R)-2,3,16-triacetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23252745
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014

Frequently Asked Questions

What is the IUPAC name of bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate?
The IUPAC name of bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate (CID 162858249) is bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate.
What is the SMILES notation for bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate?
The canonical SMILES for bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate is C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@@]13CC2=C.
What is the InChIKey of bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate?
The InChIKey is CVIBVQWDDDIAHW-SBSKZWGHSA-N. The full InChI is InChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3/t28-,29-,30+,31+,32-,33-,36+,37+,40+,41+,42-,43-/m0/s1.
What are the key properties of bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate?
bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate has a molecular weight of 644.98 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate is sourced from PubChem (CID 162858249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).