[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C24H34O7 — CID 146156779

IUPAC[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESC=C1C(=O)[C@]23C[C@@]1(O)CC(OC(C)=O)C2[C@]1(C)CCC[C@@](C)(COC(C)=O)C1CC3O
InChIInChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16?,17?,18?,19?,21-,22+,23-,24-/m0/s1
InChIKeyZVPVWNQCJBMJLV-AQSGSRKJSA-N
MW434.53 g/mol
LogP2.32
Rot. Bonds3

About [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 146156779) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID146156779
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESC=C1C(=O)[C@]23C[C@@]1(O)CC(OC(C)=O)C2[C@]1(C)CCC[C@@](C)(COC(C)=O)C1CC3O
InChIInChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16?,17?,18?,19?,21-,22+,23-,24-/m0/s1
InChIKeyZVPVWNQCJBMJLV-AQSGSRKJSA-N
XLogP2.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate with MolForge

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Related Compounds

[(1R,4S,5R,9R,10S,11R,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163037849
[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284374
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
[(1R,4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 163036151
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697969
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
[(1R,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3-acetyloxy-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 102317170
[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162920680

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 146156779) is [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is C=C1C(=O)[C@]23C[C@@]1(O)CC(OC(C)=O)C2[C@]1(C)CCC[C@@](C)(COC(C)=O)C1CC3O.
What is the InChIKey of [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is ZVPVWNQCJBMJLV-AQSGSRKJSA-N. The full InChI is InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16?,17?,18?,19?,21-,22+,23-,24-/m0/s1.
What are the key properties of [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 434.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 146156779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).