(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

C27H26FN3O5 — CID 167413934

IUPAC(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1CC1CO)CC3
InChIInChI=1S/C27H26FN3O5/c1-3-27(35)17-6-21-24-15(9-31(21)25(33)16(17)11-36-26(27)34)23-20(30-8-13(30)10-32)5-4-14-12(2)18(28)7-19(29-24)22(14)23/h6-7,13,20,32,35H,3-5,8-11H2,1-2H3/t13?,20-,27-,30?/m0/s1
InChIKeyPDPURGWJDSPDSW-FRPPRSIFSA-N
MW491.52 g/mol
LogP2.19
Rot. Bonds3

About (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (PubChem CID 167413934) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

Molecular Properties

Compound Name(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
PubChem CID167413934
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1CC1CO)CC3
InChIInChI=1S/C27H26FN3O5/c1-3-27(35)17-6-21-24-15(9-31(21)25(33)16(17)11-36-26(27)34)23-20(30-8-13(30)10-32)5-4-14-12(2)18(28)7-19(29-24)22(14)23/h6-7,13,20,32,35H,3-5,8-11H2,1-2H3/t13?,20-,27-,30?/m0/s1
InChIKeyPDPURGWJDSPDSW-FRPPRSIFSA-N
XLogP2.19
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione with MolForge

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Related Compounds

(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[3-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167413929
CID 174260907
CID 174260907
ethane;10-ethyl-23-(ethylamino)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 178033937
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide
CID 12067229
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 139294937
[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methylcarbamic acid
CID 170428702
ethane;(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(oxomethylamino)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanol;vanadium
CID 178046997
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-(hydroxymethyl)cyclobutane-1-carboxamide
CID 166119622
(10S)-10-ethyl-18-fluoro-10,19,23-trihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176814566
(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[(3-hydroxy-2,2-dimethylpropyl)amino]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167413912
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-hydroxy-3-oxobutanamide
CID 163231001
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2,2-dihydroxyacetamide
CID 163483841

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
The IUPAC name of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (CID 167413934) is (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.
What is the SMILES notation for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
The canonical SMILES for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1CC1CO)CC3.
What is the InChIKey of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
The InChIKey is PDPURGWJDSPDSW-FRPPRSIFSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-3-27(35)17-6-21-24-15(9-31(21)25(33)16(17)11-36-26(27)34)23-20(30-8-13(30)10-32)5-4-14-12(2)18(28)7-19(29-24)22(14)23/h6-7,13,20,32,35H,3-5,8-11H2,1-2H3/t13?,20-,27-,30?/m0/s1.
What are the key properties of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione has a molecular weight of 491.52 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-23-[2-(hydroxymethyl)aziridin-1-yl]-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is sourced from PubChem (CID 167413934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).