(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

C30H30FN3O6 — CID 170751801

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C1(CCCN(C(=O)CO)C1)CC3
InChIInChI=1S/C30H30FN3O6/c1-3-30(39)19-9-22-26-17(11-34(22)27(37)18(19)13-40-28(30)38)25-24-16(15(2)20(31)10-21(24)32-26)5-7-29(25)6-4-8-33(14-29)23(36)12-35/h9-10,35,39H,3-8,11-14H2,1-2H3/t29?,30-/m0/s1
InChIKeyZQLQPWDWCWRXTB-ZSXSBBPPSA-N
MW547.58 g/mol
LogP2.33
Rot. Bonds2

About (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

(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 (PubChem CID 170751801) has the molecular formula C30H30FN3O6 and a molecular weight of 547.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170751801
Molecular FormulaC30H30FN3O6
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C1(CCCN(C(=O)CO)C1)CC3
InChIInChI=1S/C30H30FN3O6/c1-3-30(39)19-9-22-26-17(11-34(22)27(37)18(19)13-40-28(30)38)25-24-16(15(2)20(31)10-21(24)32-26)5-7-29(25)6-4-8-33(14-29)23(36)12-35/h9-10,35,39H,3-8,11-14H2,1-2H3/t29?,30-/m0/s1
InChIKeyZQLQPWDWCWRXTB-ZSXSBBPPSA-N
XLogP2.33
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,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,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)-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
(2R)-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]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 176753717
(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-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
3-amino-2,2-difluorobicyclo[1.1.1]pentane-1-carboxamide;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 178002923
(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]acetamide
CID 12067229

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C1(CCCN(C(=O)CO)C1)CC3.
What is the InChIKey of (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?
The InChIKey is ZQLQPWDWCWRXTB-ZSXSBBPPSA-N. The full InChI is InChI=1S/C30H30FN3O6/c1-3-30(39)19-9-22-26-17(11-34(22)27(37)18(19)13-40-28(30)38)25-24-16(15(2)20(31)10-21(24)32-26)5-7-29(25)6-4-8-33(14-29)23(36)12-35/h9-10,35,39H,3-8,11-14H2,1-2H3/t29?,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.58 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170751801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).