(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

C29H28FN3O6 — CID 167413929

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1CCC(CO)C1=O)CC3
InChIInChI=1S/C29H28FN3O6/c1-3-29(38)18-8-22-25-16(10-33(22)27(36)17(18)12-39-28(29)37)24-21(32-7-6-14(11-34)26(32)35)5-4-15-13(2)19(30)9-20(31-25)23(15)24/h8-9,14,21,34,38H,3-7,10-12H2,1-2H3/t14?,21-,29-/m0/s1
InChIKeyIQLHAMUBMZCAEZ-WEISVEEFSA-N
MW533.56 g/mol
LogP2.36
Rot. Bonds3

About (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

(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 (PubChem CID 167413929) has the molecular formula C29H28FN3O6 and a molecular weight of 533.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167413929
Molecular FormulaC29H28FN3O6
Molecular Weight533.56 g/mol
Exact Mass533.20
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1CCC(CO)C1=O)CC3
InChIInChI=1S/C29H28FN3O6/c1-3-29(38)18-8-22-25-16(10-33(22)27(36)17(18)12-39-28(29)37)24-21(32-7-6-14(11-34)26(32)35)5-4-15-13(2)19(30)9-20(31-25)23(15)24/h8-9,14,21,34,38H,3-7,10-12H2,1-2H3/t14?,21-,29-/m0/s1
InChIKeyIQLHAMUBMZCAEZ-WEISVEEFSA-N
XLogP2.36
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
[(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
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,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
(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,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
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,23R)-23-(5-amino-2-oxopentyl)-10-ethyl-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 170221491

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1CCC(CO)C1=O)CC3.
What is the InChIKey of (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?
The InChIKey is IQLHAMUBMZCAEZ-WEISVEEFSA-N. The full InChI is InChI=1S/C29H28FN3O6/c1-3-29(38)18-8-22-25-16(10-33(22)27(36)17(18)12-39-28(29)37)24-21(32-7-6-14(11-34)26(32)35)5-4-15-13(2)19(30)9-20(31-25)23(15)24/h8-9,14,21,34,38H,3-7,10-12H2,1-2H3/t14?,21-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.56 g/mol, XLogP of 2.36, 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-[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 is sourced from PubChem (CID 167413929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).