[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate

C28H36O4 — CID 10026051

IUPAC[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H36O4/c1-6-23(30)25-14-18-16-26(4)19(15-24(18)31-25)8-9-20-21(26)10-12-27(5)22(20)11-13-28(27,7-2)32-17(3)29/h2,14,19-22H,6,8-13,15-16H2,1,3-5H3/t19-,20+,21-,22-,26-,27-,28-/m0/s1
InChIKeyQRTUWNOMXKHJNF-BAJBMIMQSA-N
MW436.59 g/mol
LogP5.76
Rot. Bonds3

About [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate

[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate (PubChem CID 10026051) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate
PubChem CID10026051
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H36O4/c1-6-23(30)25-14-18-16-26(4)19(15-24(18)31-25)8-9-20-21(26)10-12-27(5)22(20)11-13-28(27,7-2)32-17(3)29/h2,14,19-22H,6,8-13,15-16H2,1,3-5H3/t19-,20+,21-,22-,26-,27-,28-/m0/s1
InChIKeyQRTUWNOMXKHJNF-BAJBMIMQSA-N
XLogP5.76
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate?
The IUPAC name of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate (CID 10026051) is [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate.
What is the SMILES notation for [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate?
The canonical SMILES for [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate?
The InChIKey is QRTUWNOMXKHJNF-BAJBMIMQSA-N. The full InChI is InChI=1S/C28H36O4/c1-6-23(30)25-14-18-16-26(4)19(15-24(18)31-25)8-9-20-21(26)10-12-27(5)22(20)11-13-28(27,7-2)32-17(3)29/h2,14,19-22H,6,8-13,15-16H2,1,3-5H3/t19-,20+,21-,22-,26-,27-,28-/m0/s1.
What are the key properties of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate?
[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate has a molecular weight of 436.59 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate is sourced from PubChem (CID 10026051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).