(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile

C24H31NO3 — CID 88793006

IUPAC(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
SMILESC#CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H31NO3/c1-5-9-23(27)11-8-17-16-6-12-24-21(3,18(16)7-10-20(17,23)2)13-15(14-25)19(26)22(24,4)28-24/h1,15-18,27H,6-13H2,2-4H3/t15-,16-,17-,18-,20-,21+,22+,23-,24-/m0/s1
InChIKeyXGTORXBBSYOHHU-QBCHLVJCSA-N
MW381.52 g/mol
LogP3.62
Rot. Bonds1

About (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile

(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile (PubChem CID 88793006) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
PubChem CID88793006
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
SMILESC#CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H31NO3/c1-5-9-23(27)11-8-17-16-6-12-24-21(3,18(16)7-10-20(17,23)2)13-15(14-25)19(26)22(24,4)28-24/h1,15-18,27H,6-13H2,2-4H3/t15-,16-,17-,18-,20-,21+,22+,23-,24-/m0/s1
InChIKeyXGTORXBBSYOHHU-QBCHLVJCSA-N
XLogP3.62
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
The IUPAC name of (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile (CID 88793006) is (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile.
What is the SMILES notation for (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
The canonical SMILES for (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile is C#CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]5(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
The InChIKey is XGTORXBBSYOHHU-QBCHLVJCSA-N. The full InChI is InChI=1S/C24H31NO3/c1-5-9-23(27)11-8-17-16-6-12-24-21(3,18(16)7-10-20(17,23)2)13-15(14-25)19(26)22(24,4)28-24/h1,15-18,27H,6-13H2,2-4H3/t15-,16-,17-,18-,20-,21+,22+,23-,24-/m0/s1.
What are the key properties of (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile has a molecular weight of 381.52 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile is sourced from PubChem (CID 88793006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).