[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate

C40H62O4 — CID 163097129

IUPAC[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]21)C[C@@H]5CO)C3
InChIInChI=1S/C40H62O4/c1-35(2)14-6-15-36(3)29(35)12-18-40-21-26(9-11-31(36)40)28(23-40)33(42)44-34(43)38(5)17-7-16-37(4)30(38)13-19-39-20-25(8-10-32(37)39)27(22-39)24-41/h25-32,41H,6-24H2,1-5H3/t25-,26-,27-,28+,29-,30+,31+,32+,36-,37-,38+,39+,40+/m1/s1
InChIKeyMJZVWOZWBJDDFY-QIVRUAAGSA-N
MW606.93 g/mol
LogP9.13
Rot. Bonds3

About [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate

[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate (PubChem CID 163097129) has the molecular formula C40H62O4 and a molecular weight of 606.93 g/mol. Its IUPAC name is [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
PubChem CID163097129
Molecular FormulaC40H62O4
Molecular Weight606.93 g/mol
Exact Mass606.46
IUPAC Name[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]21)C[C@@H]5CO)C3
InChIInChI=1S/C40H62O4/c1-35(2)14-6-15-36(3)29(35)12-18-40-21-26(9-11-31(36)40)28(23-40)33(42)44-34(43)38(5)17-7-16-37(4)30(38)13-19-39-20-25(8-10-32(37)39)27(22-39)24-41/h25-32,41H,6-24H2,1-5H3/t25-,26-,27-,28+,29-,30+,31+,32+,36-,37-,38+,39+,40+/m1/s1
InChIKeyMJZVWOZWBJDDFY-QIVRUAAGSA-N
XLogP9.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate with MolForge

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Related Compounds

(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031
(1R,4S,5S,9R,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38356827
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163183958
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611
(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
CID 139037642
methyl 5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 162978068
methyl (1S,4S,5R,9S,10R,13S,14S)-14-(1,3-diazinan-2-yl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 73348782
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162995007

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
The IUPAC name of [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate (CID 163097129) is [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate.
What is the SMILES notation for [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
The canonical SMILES for [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]21)C[C@@H]5CO)C3.
What is the InChIKey of [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
The InChIKey is MJZVWOZWBJDDFY-QIVRUAAGSA-N. The full InChI is InChI=1S/C40H62O4/c1-35(2)14-6-15-36(3)29(35)12-18-40-21-26(9-11-31(36)40)28(23-40)33(42)44-34(43)38(5)17-7-16-37(4)30(38)13-19-39-20-25(8-10-32(37)39)27(22-39)24-41/h25-32,41H,6-24H2,1-5H3/t25-,26-,27-,28+,29-,30+,31+,32+,36-,37-,38+,39+,40+/m1/s1.
What are the key properties of [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate has a molecular weight of 606.93 g/mol, XLogP of 9.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate is sourced from PubChem (CID 163097129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).