methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate

C24H28O5 — CID 10178877

IUPACmethyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate
SMILESCOC(=O)CC[C@]1(O)C=CC2C3C4=C(C4)C4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C
InChIInChI=1S/C24H28O5/c1-21-7-4-13(25)10-17(21)14-11-15(14)20-16-5-8-23(27,9-6-19(26)28-3)22(16,2)12-18-24(20,21)29-18/h5,8,10,16,18,20,27H,4,6-7,9,11-12H2,1-3H3/t16?,18-,20?,21+,22+,23-,24-/m1/s1
InChIKeyVGURAOPVZPJTRN-VNTIPFHRSA-N
MW396.48 g/mol
LogP3.03
Rot. Bonds3

About methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate

methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate (PubChem CID 10178877) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate
PubChem CID10178877
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Namemethyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate
SMILESCOC(=O)CC[C@]1(O)C=CC2C3C4=C(C4)C4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C
InChIInChI=1S/C24H28O5/c1-21-7-4-13(25)10-17(21)14-11-15(14)20-16-5-8-23(27,9-6-19(26)28-3)22(16,2)12-18-24(20,21)29-18/h5,8,10,16,18,20,27H,4,6-7,9,11-12H2,1-3H3/t16?,18-,20?,21+,22+,23-,24-/m1/s1
InChIKeyVGURAOPVZPJTRN-VNTIPFHRSA-N
XLogP3.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014
(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione
CID 10109275
3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
CID 18600756
methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate
CID 91193774
(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
potassium 3-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
CID 46781471
potassium;3-[(1R,2S,8R,10S,11S,12S,15R,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoic acid;sulfane
CID 169424730
3-[(1R,2S,14R,15S,17R)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 18600762
3-[(2S,14S,15S)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 90755275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate (CID 10178877) is methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate is COC(=O)CC[C@]1(O)C=CC2C3C4=C(C4)C4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C.
What is the InChIKey of methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate?
The InChIKey is VGURAOPVZPJTRN-VNTIPFHRSA-N. The full InChI is InChI=1S/C24H28O5/c1-21-7-4-13(25)10-17(21)14-11-15(14)20-16-5-8-23(27,9-6-19(26)28-3)22(16,2)12-18-24(20,21)29-18/h5,8,10,16,18,20,27H,4,6-7,9,11-12H2,1-3H3/t16?,18-,20?,21+,22+,23-,24-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate?
methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate has a molecular weight of 396.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate is sourced from PubChem (CID 10178877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).