(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 170751947

IUPAC(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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@](C)(N1C[C@H](O)CC1=O)CC3
InChIInChI=1S/C29H28FN3O6/c1-4-29(38)18-8-21-25-16(11-32(21)26(36)17(18)12-39-27(29)37)24-23-15(13(2)19(30)9-20(23)31-25)5-6-28(24,3)33-10-14(34)7-22(33)35/h8-9,14,34,38H,4-7,10-12H2,1-3H3/t14-,28-,29+/m1/s1
InChIKeyUHKVQRSDMTZEBP-BBEAEAMPSA-N
MW533.56 g/mol
LogP2.28
Rot. Bonds2

About (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 170751947) has the molecular formula C29H28FN3O6 and a molecular weight of 533.56 g/mol. Its IUPAC name is (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 CID170751947
Molecular FormulaC29H28FN3O6
Molecular Weight533.56 g/mol
Exact Mass533.20
IUPAC Name(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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@](C)(N1C[C@H](O)CC1=O)CC3
InChIInChI=1S/C29H28FN3O6/c1-4-29(38)18-8-21-25-16(11-32(21)26(36)17(18)12-39-27(29)37)24-23-15(13(2)19(30)9-20(23)31-25)5-6-28(24,3)33-10-14(34)7-22(33)35/h8-9,14,34,38H,4-7,10-12H2,1-3H3/t14-,28-,29+/m1/s1
InChIKeyUHKVQRSDMTZEBP-BBEAEAMPSA-N
XLogP2.28
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 174149217
(10S,23R)-23-amino-10-ethyl-18-fluoro-10-hydroxy-23-(hydroxymethyl)-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;hydrochloride
CID 172562371
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione
CID 170751750
(10S)-10-ethyl-18-fluoro-10-hydroxy-1'-(2-hydroxyacetyl)-19-methylspiro[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-23,3'-piperidine]-5,9-dione
CID 170751801
(10S,23R)-23-amino-18-fluoro-10-hydroxy-10,19,23-trimethyl-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 170440037
CID 174260907
CID 174260907
[(10S)-10-ethyl-18-fluoro-10-hydroxy-19,23-dimethyl-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]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 170428715
(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
9H-fluoren-9-yl N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19,23-dimethyl-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]-N-methylcarbamate
CID 164855008
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-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549

Frequently Asked Questions

What is the IUPAC name of (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 170751947) is (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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@](C)(N1C[C@H](O)CC1=O)CC3.
What is the InChIKey of (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 UHKVQRSDMTZEBP-BBEAEAMPSA-N. The full InChI is InChI=1S/C29H28FN3O6/c1-4-29(38)18-8-21-25-16(11-32(21)26(36)17(18)12-39-27(29)37)24-23-15(13(2)19(30)9-20(23)31-25)5-6-28(24,3)33-10-14(34)7-22(33)35/h8-9,14,34,38H,4-7,10-12H2,1-3H3/t14-,28-,29+/m1/s1.
What are the key properties of (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 170751947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).