[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C42H66O4 — CID 24883683

IUPAC[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C3CCC4CC3(CC[C@@H]2C1(C)C)CC4O[C@@H](CO)C1=CC23CC[C@@H]4C(C)(C)CCC[C@@]4(C)C2CCC1C3
InChIInChI=1S/C42H66O4/c1-26(44)45-36-15-18-40(7)33(38(36,4)5)14-20-42-22-28(10-12-35(40)42)30(24-42)46-31(25-43)29-23-41-19-13-32-37(2,3)16-8-17-39(32,6)34(41)11-9-27(29)21-41/h23,27-28,30-36,43H,8-22,24-25H2,1-7H3/t27?,28?,30?,31-,32+,33+,34?,35?,36+,39+,40+,41?,42?/m0/s1
InChIKeyKXZSWFXOEVKIOH-SDYBPNCKSA-N
MW634.99 g/mol
LogP9.68
Rot. Bonds5

About [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 24883683) has the molecular formula C42H66O4 and a molecular weight of 634.99 g/mol. Its IUPAC name is [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID24883683
Molecular FormulaC42H66O4
Molecular Weight634.99 g/mol
Exact Mass634.50
IUPAC Name[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C3CCC4CC3(CC[C@@H]2C1(C)C)CC4O[C@@H](CO)C1=CC23CC[C@@H]4C(C)(C)CCC[C@@]4(C)C2CCC1C3
InChIInChI=1S/C42H66O4/c1-26(44)45-36-15-18-40(7)33(38(36,4)5)14-20-42-22-28(10-12-35(40)42)30(24-42)46-31(25-43)29-23-41-19-13-32-37(2,3)16-8-17-39(32,6)34(41)11-9-27(29)21-41/h23,27-28,30-36,43H,8-22,24-25H2,1-7H3/t27?,28?,30?,31-,32+,33+,34?,35?,36+,39+,40+,41?,42?/m0/s1
InChIKeyKXZSWFXOEVKIOH-SDYBPNCKSA-N
XLogP9.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.99
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Related Compounds

[(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 162941122
[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 44568536
(4S,9S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 6432491
(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 162958680
(8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl) acetate
CID 73319345
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
CID 163113432
(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(3S,4aR,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 162945376
(1S,4S,6R,9S,10S,13R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 38352759

Frequently Asked Questions

What is the IUPAC name of [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 24883683) is [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C3CCC4CC3(CC[C@@H]2C1(C)C)CC4O[C@@H](CO)C1=CC23CC[C@@H]4C(C)(C)CCC[C@@]4(C)C2CCC1C3.
What is the InChIKey of [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is KXZSWFXOEVKIOH-SDYBPNCKSA-N. The full InChI is InChI=1S/C42H66O4/c1-26(44)45-36-15-18-40(7)33(38(36,4)5)14-20-42-22-28(10-12-35(40)42)30(24-42)46-31(25-43)29-23-41-19-13-32-37(2,3)16-8-17-39(32,6)34(41)11-9-27(29)21-41/h23,27-28,30-36,43H,8-22,24-25H2,1-7H3/t27?,28?,30?,31-,32+,33+,34?,35?,36+,39+,40+,41?,42?/m0/s1.
What are the key properties of [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 634.99 g/mol, XLogP of 9.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 24883683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).