(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

C33H43NO3 — CID 11755765

IUPAC(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol
SMILESC=C(C)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6cccc(/C=C/C(C)(C)C)c56)[C@@]43C)C2=CC1O
InChIInChI=1S/C33H43NO3/c1-19(2)28-25(35)18-23-26(37-28)13-15-31(6)32(7)21(12-16-33(23,31)36)17-22-27-20(11-14-30(3,4)5)9-8-10-24(27)34-29(22)32/h8-11,14,18,21,25-26,28,34-36H,1,12-13,15-17H2,2-7H3/b14-11+/t21-,25?,26?,28+,31+,32+,33+/m0/s1
InChIKeyGXBFZIQAXHLFKX-WWERICNKSA-N
MW501.71 g/mol
LogP6.61
Rot. Bonds2

About (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol (PubChem CID 11755765) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol.

Molecular Properties

Compound Name(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol
PubChem CID11755765
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol
SMILESC=C(C)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6cccc(/C=C/C(C)(C)C)c56)[C@@]43C)C2=CC1O
InChIInChI=1S/C33H43NO3/c1-19(2)28-25(35)18-23-26(37-28)13-15-31(6)32(7)21(12-16-33(23,31)36)17-22-27-20(11-14-30(3,4)5)9-8-10-24(27)34-29(22)32/h8-11,14,18,21,25-26,28,34-36H,1,12-13,15-17H2,2-7H3/b14-11+/t21-,25?,26?,28+,31+,32+,33+/m0/s1
InChIKeyGXBFZIQAXHLFKX-WWERICNKSA-N
XLogP6.61
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol?
The IUPAC name of (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol (CID 11755765) is (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol.
What is the SMILES notation for (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol?
The canonical SMILES for (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol is C=C(C)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6cccc(/C=C/C(C)(C)C)c56)[C@@]43C)C2=CC1O.
What is the InChIKey of (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol?
The InChIKey is GXBFZIQAXHLFKX-WWERICNKSA-N. The full InChI is InChI=1S/C33H43NO3/c1-19(2)28-25(35)18-23-26(37-28)13-15-31(6)32(7)21(12-16-33(23,31)36)17-22-27-20(11-14-30(3,4)5)9-8-10-24(27)34-29(22)32/h8-11,14,18,21,25-26,28,34-36H,1,12-13,15-17H2,2-7H3/b14-11+/t21-,25?,26?,28+,31+,32+,33+/m0/s1.
What are the key properties of (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol?
(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol has a molecular weight of 501.71 g/mol, XLogP of 6.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol is sourced from PubChem (CID 11755765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).