(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene

C23H29NO — CID 147575812

IUPAC(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
SMILESC#C[C@]1(C)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H29NO/c1-5-21(2)10-8-19-17-7-6-16-12-20-15(14-24-25-20)13-22(16,3)18(17)9-11-23(19,21)4/h1,12,14,17-19H,6-11,13H2,2-4H3/t17-,18+,19+,21-,22+,23+/m1/s1
InChIKeyFVLJCJCJJRLURC-DEDMPRLZSA-N
MW335.49 g/mol
LogP5.50
Rot. Bonds

About (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene

(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene (PubChem CID 147575812) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene.

Molecular Properties

Compound Name(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
PubChem CID147575812
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
SMILESC#C[C@]1(C)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H29NO/c1-5-21(2)10-8-19-17-7-6-16-12-20-15(14-24-25-20)13-22(16,3)18(17)9-11-23(19,21)4/h1,12,14,17-19H,6-11,13H2,2-4H3/t17-,18+,19+,21-,22+,23+/m1/s1
InChIKeyFVLJCJCJJRLURC-DEDMPRLZSA-N
XLogP5.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene with MolForge

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Related Compounds

(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 10472378
sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 71506839
(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol
CID 132917386
(9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174178132
4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole
CID 122635527
(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 88581768
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate
CID 160880037
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hexadecanedioic acid
CID 173311016
(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
CID 90207051
(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile
CID 143681011

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
The IUPAC name of (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene (CID 147575812) is (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene.
What is the SMILES notation for (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
The canonical SMILES for (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene is C#C[C@]1(C)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
The InChIKey is FVLJCJCJJRLURC-DEDMPRLZSA-N. The full InChI is InChI=1S/C23H29NO/c1-5-21(2)10-8-19-17-7-6-16-12-20-15(14-24-25-20)13-22(16,3)18(17)9-11-23(19,21)4/h1,12,14,17-19H,6-11,13H2,2-4H3/t17-,18+,19+,21-,22+,23+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene has a molecular weight of 335.49 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene is sourced from PubChem (CID 147575812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).