(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol

C26H30N2O3 — CID 139583760

IUPAC(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol
SMILES[C-]#[N+][C@@]12[C@@H]3O[C@@H]3C(C)(C)C3=Nc4cccc5c4[C@@]3(O)[C@@]1(O)[C@@H](CC[C@@]2(C)C=C)C5(C)C
InChIInChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18-,19+,23+,24-,25+,26-/m0/s1
InChIKeyGTBYKMVNBWUXSM-XIFLMVLWSA-N
MW418.54 g/mol
LogP4.05
Rot. Bonds1

About (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol

(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol (PubChem CID 139583760) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol.

Molecular Properties

Compound Name(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol
PubChem CID139583760
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol
SMILES[C-]#[N+][C@@]12[C@@H]3O[C@@H]3C(C)(C)C3=Nc4cccc5c4[C@@]3(O)[C@@]1(O)[C@@H](CC[C@@]2(C)C=C)C5(C)C
InChIInChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18-,19+,23+,24-,25+,26-/m0/s1
InChIKeyGTBYKMVNBWUXSM-XIFLMVLWSA-N
XLogP4.05
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol?
The IUPAC name of (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol (CID 139583760) is (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol.
What is the SMILES notation for (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol?
The canonical SMILES for (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol is [C-]#[N+][C@@]12[C@@H]3O[C@@H]3C(C)(C)C3=Nc4cccc5c4[C@@]3(O)[C@@]1(O)[C@@H](CC[C@@]2(C)C=C)C5(C)C.
What is the InChIKey of (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol?
The InChIKey is GTBYKMVNBWUXSM-XIFLMVLWSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18-,19+,23+,24-,25+,26-/m0/s1.
What are the key properties of (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol?
(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol has a molecular weight of 418.54 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol is sourced from PubChem (CID 139583760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).