(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one

C22H26N2O4 — CID 163189027

IUPAC(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
SMILESC/C=C1\CO[C@@H](O)[C@@]23C(=O)O[C@@H](C[C@@H]12)[C@]12N(C)CC[C@]31c1ccccc1N2C
InChIInChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17-,18+,20-,21+,22+/m0/s1
InChIKeyLKCWICFZIMFWBP-BKWXCOJOSA-N
MW382.46 g/mol
LogP1.63
Rot. Bonds

About (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one

(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one (PubChem CID 163189027) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one.

Molecular Properties

Compound Name(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
PubChem CID163189027
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
SMILESC/C=C1\CO[C@@H](O)[C@@]23C(=O)O[C@@H](C[C@@H]12)[C@]12N(C)CC[C@]31c1ccccc1N2C
InChIInChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17-,18+,20-,21+,22+/m0/s1
InChIKeyLKCWICFZIMFWBP-BKWXCOJOSA-N
XLogP1.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
The IUPAC name of (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one (CID 163189027) is (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one.
What is the SMILES notation for (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
The canonical SMILES for (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one is C/C=C1\CO[C@@H](O)[C@@]23C(=O)O[C@@H](C[C@@H]12)[C@]12N(C)CC[C@]31c1ccccc1N2C.
What is the InChIKey of (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
The InChIKey is LKCWICFZIMFWBP-BKWXCOJOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17-,18+,20-,21+,22+/m0/s1.
What are the key properties of (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
(1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one has a molecular weight of 382.46 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6Z,7S,9S,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one is sourced from PubChem (CID 163189027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).