[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate

C33H46O8 — CID 163029828

IUPAC[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate
SMILESCC(=O)OC1CC(OC(=O)C=C(C)C)C2(C)C3C(OCC13C)C(O)C1(C)C3=CCC(C4COC(=O)C4)C3(C)CCC12
InChIInChI=1S/C33H46O8/c1-17(2)12-26(36)41-24-14-23(40-18(3)34)31(5)16-39-27-28(31)33(24,7)22-10-11-30(4)20(19-13-25(35)38-15-19)8-9-21(30)32(22,6)29(27)37/h9,12,19-20,22-24,27-29,37H,8,10-11,13-16H2,1-7H3
InChIKeySIKLEZJEWHKJFN-UHFFFAOYSA-N
MW570.72 g/mol
LogP4.53
Rot. Bonds4

About [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate

[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate (PubChem CID 163029828) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate
PubChem CID163029828
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate
SMILESCC(=O)OC1CC(OC(=O)C=C(C)C)C2(C)C3C(OCC13C)C(O)C1(C)C3=CCC(C4COC(=O)C4)C3(C)CCC12
InChIInChI=1S/C33H46O8/c1-17(2)12-26(36)41-24-14-23(40-18(3)34)31(5)16-39-27-28(31)33(24,7)22-10-11-30(4)20(19-13-25(35)38-15-19)8-9-21(30)32(22,6)29(27)37/h9,12,19-20,22-24,27-29,37H,8,10-11,13-16H2,1-7H3
InChIKeySIKLEZJEWHKJFN-UHFFFAOYSA-N
XLogP4.53
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 163075128
[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
CID 164611707
[1-acetyloxy-17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 75254556
[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
CID 71726327
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
CID 23658647
[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
CID 163195533
[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
CID 164625797
[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 163108151
[(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-phenylprop-2-enoate
CID 163058234
[(1R,2R,5R,6R,11R,12S,13R,16R,17R,19S,20R)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-8-oxo-7,14-dioxapentacyclo[11.6.1.02,11.05,10.016,20]icos-9-en-19-yl] 2,3-dimethylbut-2-enoate
CID 162975776
[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081909

Frequently Asked Questions

What is the IUPAC name of [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate?
The IUPAC name of [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate (CID 163029828) is [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate?
The canonical SMILES for [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate is CC(=O)OC1CC(OC(=O)C=C(C)C)C2(C)C3C(OCC13C)C(O)C1(C)C3=CCC(C4COC(=O)C4)C3(C)CCC12.
What is the InChIKey of [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate?
The InChIKey is SIKLEZJEWHKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O8/c1-17(2)12-26(36)41-24-14-23(40-18(3)34)31(5)16-39-27-28(31)33(24,7)22-10-11-30(4)20(19-13-25(35)38-15-19)8-9-21(30)32(22,6)29(27)37/h9,12,19-20,22-24,27-29,37H,8,10-11,13-16H2,1-7H3.
What are the key properties of [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate?
[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate has a molecular weight of 570.72 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163029828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).