(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one

C25H25FN2O3S — CID 159244106

IUPAC(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2cc4c(C(C)C)c(CS)c(F)cc4nc2-3)[C@@]1(O)CC
InChIInChI=1S/C25H25FN2O3S/c1-5-25(30)13(4)31-10-16-18(25)7-21-23-14(9-28(21)24(16)29)6-15-20(27-23)8-19(26)17(11-32)22(15)12(2)3/h6-8,12,30,32H,4-5,9-11H2,1-3H3/t25-/m1/s1
InChIKeyOEKVLWZCUAWHOP-RUZDIDTESA-N
MW452.55 g/mol
LogP4.76
Rot. Bonds3

About (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one

(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one (PubChem CID 159244106) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one.

Molecular Properties

Compound Name(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
PubChem CID159244106
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2cc4c(C(C)C)c(CS)c(F)cc4nc2-3)[C@@]1(O)CC
InChIInChI=1S/C25H25FN2O3S/c1-5-25(30)13(4)31-10-16-18(25)7-21-23-14(9-28(21)24(16)29)6-15-20(27-23)8-19(26)17(11-32)22(15)12(2)3/h6-8,12,30,32H,4-5,9-11H2,1-3H3/t25-/m1/s1
InChIKeyOEKVLWZCUAWHOP-RUZDIDTESA-N
XLogP4.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one with MolForge

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Related Compounds

(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one
CID 157318991
(19S)-10,19-diethyl-6,7-difluoro-19-hydroxy-18-methylidene-8-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159026045
(19S)-19-ethyl-19-hydroxy-7-methyl-8-propan-2-yl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 160767155
(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
CID 170076584
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-8-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170068498
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 172508450
(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one
CID 170067651
(18S)-2,18-diethyl-18-hydroxy-19-methylidene-4-propan-2-yl-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-23-one
CID 157318994
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
(19S)-10,19-diethyl-19-hydroxy-18-methylidene-7-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-14-one
CID 170321855
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
CID 162053363
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 158285911

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one (CID 159244106) is (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one.
What is the SMILES notation for (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The canonical SMILES for (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one is C=C1OCc2c(cc3n(c2=O)Cc2cc4c(C(C)C)c(CS)c(F)cc4nc2-3)[C@@]1(O)CC.
What is the InChIKey of (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The InChIKey is OEKVLWZCUAWHOP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-5-25(30)13(4)31-10-16-18(25)7-21-23-14(9-28(21)24(16)29)6-15-20(27-23)8-19(26)17(11-32)22(15)12(2)3/h6-8,12,30,32H,4-5,9-11H2,1-3H3/t25-/m1/s1.
What are the key properties of (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one has a molecular weight of 452.55 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one is sourced from PubChem (CID 159244106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).