[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate

C33H45NO8 — CID 70692813

IUPAC[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](C[C@H]24)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3/b12-11+/t19-,20+,21-,23+,24-,25-,26+,27-,28+,29?,30-,31-,32-,33+/m0/s1
InChIKeyQOGWOUPRWJWDGB-OKPMZNPGSA-N
MW583.72 g/mol
LogP1.74
Rot. Bonds8

About [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate

[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 70692813) has the molecular formula C33H45NO8 and a molecular weight of 583.72 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID70692813
Molecular FormulaC33H45NO8
Molecular Weight583.72 g/mol
Exact Mass583.31
IUPAC Name[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](C[C@H]24)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3/b12-11+/t19-,20+,21-,23+,24-,25-,26+,27-,28+,29?,30-,31-,32-,33+/m0/s1
InChIKeyQOGWOUPRWJWDGB-OKPMZNPGSA-N
XLogP1.74
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate (CID 70692813) is [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate is CCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](C[C@H]24)[C@@H](OC)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is QOGWOUPRWJWDGB-OKPMZNPGSA-N. The full InChI is InChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3/b12-11+/t19-,20+,21-,23+,24-,25-,26+,27-,28+,29?,30-,31-,32-,33+/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate?
[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 583.72 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 70692813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).