[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate

C47H64O11 — CID 163096094

IUPAC[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate
SMILESCC(=O)OC1OC(C(OC(C)=O)C(C)(C)OC(C)=O)CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)C=Cc4ccccc4)C(C)(C)C2CC(OC(C)=O)C13C
InChIInChI=1S/C47H64O11/c1-27(48)53-38-25-36-42(5,6)37(57-39(52)17-16-31-14-12-11-13-15-31)20-21-44(36,9)35-19-22-46-26-47(46,45(35,38)10)23-18-33(46)32-24-34(56-41(32)55-29(3)50)40(54-28(2)49)43(7,8)58-30(4)51/h11-17,32-38,40-41H,18-26H2,1-10H3
InChIKeyASUKYTWBENDBOF-UHFFFAOYSA-N
MW805.02 g/mol
LogP8.16
Rot. Bonds10

About [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate

[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate (PubChem CID 163096094) has the molecular formula C47H64O11 and a molecular weight of 805.02 g/mol. Its IUPAC name is [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate
PubChem CID163096094
Molecular FormulaC47H64O11
Molecular Weight805.02 g/mol
Exact Mass804.44
IUPAC Name[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate
SMILESCC(=O)OC1OC(C(OC(C)=O)C(C)(C)OC(C)=O)CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)C=Cc4ccccc4)C(C)(C)C2CC(OC(C)=O)C13C
InChIInChI=1S/C47H64O11/c1-27(48)53-38-25-36-42(5,6)37(57-39(52)17-16-31-14-12-11-13-15-31)20-21-44(36,9)35-19-22-46-26-47(46,45(35,38)10)23-18-33(46)32-24-34(56-41(32)55-29(3)50)40(54-28(2)49)43(7,8)58-30(4)51/h11-17,32-38,40-41H,18-26H2,1-10H3
InChIKeyASUKYTWBENDBOF-UHFFFAOYSA-N
XLogP8.16
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.02
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate
CID 163044009
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 162957050
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 11692777
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 163005829
[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S,2S)-1,3-dihydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
CID 162850151
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
CID 101182031
[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
CID 11767417
[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
CID 11534683
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-phenylprop-2-enoate
CID 162949778
[(1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylprop-2-enoate
CID 68545672
[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
CID 85184555
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] benzoate
CID 58468846

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate?
The IUPAC name of [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate (CID 163096094) is [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate is CC(=O)OC1OC(C(OC(C)=O)C(C)(C)OC(C)=O)CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)C=Cc4ccccc4)C(C)(C)C2CC(OC(C)=O)C13C.
What is the InChIKey of [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate?
The InChIKey is ASUKYTWBENDBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O11/c1-27(48)53-38-25-36-42(5,6)37(57-39(52)17-16-31-14-12-11-13-15-31)20-21-44(36,9)35-19-22-46-26-47(46,45(35,38)10)23-18-33(46)32-24-34(56-41(32)55-29(3)50)40(54-28(2)49)43(7,8)58-30(4)51/h11-17,32-38,40-41H,18-26H2,1-10H3.
What are the key properties of [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate?
[3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate has a molecular weight of 805.02 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163096094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).