(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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

C27H26FN3O4 — CID 167273402

IUPAC(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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
SMILESC=CCN[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C27H26FN3O4/c1-4-8-29-19-7-6-14-13(3)18(28)10-20-22(14)23(19)15-11-31-21(24(15)30-20)9-17-16(25(31)32)12-35-26(33)27(17,34)5-2/h4,9-10,19,29,34H,1,5-8,11-12H2,2-3H3/t19-,27-/m0/s1
InChIKeyGFXDDYJHFAGBBB-PPHZAIPVSA-N
MW475.52 g/mol
LogP3.29
Rot. Bonds4

About (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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-19-methyl-23-(prop-2-enylamino)-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 167273402) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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-19-methyl-23-(prop-2-enylamino)-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 CID167273402
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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
SMILESC=CCN[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C27H26FN3O4/c1-4-8-29-19-7-6-14-13(3)18(28)10-20-22(14)23(19)15-11-31-21(24(15)30-20)9-17-16(25(31)32)12-35-26(33)27(17,34)5-2/h4,9-10,19,29,34H,1,5-8,11-12H2,2-3H3/t19-,27-/m0/s1
InChIKeyGFXDDYJHFAGBBB-PPHZAIPVSA-N
XLogP3.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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

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,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]hexanamide
CID 170179827
(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
(2S)-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]-2-hydroxybut-3-enamide
CID 171574453
3-amino-N-[(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]propanamide
CID 126589603
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)-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
tert-butyl 2-[[(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]amino]acetate
CID 59095560
CID 174260907
CID 174260907
[2-[[(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]amino]-2-oxoethyl]carbamic acid
CID 118321516

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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-19-methyl-23-(prop-2-enylamino)-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 167273402) is (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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-19-methyl-23-(prop-2-enylamino)-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-19-methyl-23-(prop-2-enylamino)-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 C=CCN[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.
What is the InChIKey of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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 GFXDDYJHFAGBBB-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-4-8-29-19-7-6-14-13(3)18(28)10-20-22(14)23(19)15-11-31-21(24(15)30-20)9-17-16(25(31)32)12-35-26(33)27(17,34)5-2/h4,9-10,19,29,34H,1,5-8,11-12H2,2-3H3/t19-,27-/m0/s1.
What are the key properties of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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-19-methyl-23-(prop-2-enylamino)-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 475.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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 167273402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).